Gaussian 09 GINC-KIMIK2080 CBGUSER 000298825 EM64L-G09RevD.01 18-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 251.17666099999985 0 1 AuxInfo=1/0/N:9,10,11,17,15,16,13,14,7,8,6,12,5,3,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,16.4,17.1/rA:36S1P4OOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;s3s6;s4s6;s5;s5;s5;s2;s12;s12;s13;s14;s15s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27680.inp" -scrdir="/scratch/" chk=000298825.chk nprocshared=4 mem=3GB #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 000298825 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 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 2 3 4 12 7 8 6 9 10 11 7 8 18 19 20 21 22 23 24 25 26 27 28 29 30 31 13 14 15 32 16 33 17 34 17 35 36 1.9181 1.6705 1.6696 1.8198 1.4523 1.4517 1.5634 1.5413 1.5371 1.5412 1.5389 1.5391 1.1215 1.1082 1.1087 1.1088 1.1081 1.0946 1.0963 1.0949 1.0955 1.096 1.0956 1.0949 1.0963 1.0946 1.3967 1.3955 1.3993 1.094 1.4005 1.0961 1.3996 1.0883 1.3986 1.0888 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 1 1 1 3 3 4 2 2 6 6 6 9 9 10 5 5 5 7 7 8 3 3 3 6 6 19 4 4 4 6 6 21 5 5 5 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 12 4 12 12 7 8 9 10 11 10 11 11 7 8 18 8 18 18 6 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 114.7239 114.2778 117.9961 100.7484 103.4079 103.5587 112.538 112.6055 109.2066 111.1544 109.2044 109.3863 108.4553 109.3875 111.748 111.7751 107.7561 110.3268 107.5346 107.4784 110.733 110.0715 101.0926 113.3084 112.0509 108.9035 110.7145 101.0777 110.1451 112.0154 113.2932 108.9167 112.272 111.0297 111.8279 106.6258 107.7421 107.0476 112.1763 111.1629 112.1602 106.9577 107.1058 106.9609 111.8343 111.045 112.2617 107.0555 107.7193 106.6291 118.9117 119.4543 121.634 119.0498 121.565 119.3839 118.9137 121.99 119.0958 119.9441 120.0153 120.0405 120.0768 119.8531 120.0699 120.3809 119.7948 119.8243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 1 4 12 1 3 12 1 1 3 3 4 4 2 2 2 2 2 2 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 5 5 5 8 8 8 18 18 18 5 5 5 7 7 7 18 18 18 2 2 14 14 2 2 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 4 4 4 12 12 12 12 12 12 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 7 7 8 8 8 13 14 13 14 13 14 6 19 20 6 21 22 7 8 18 7 8 18 7 8 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 65.1918 -58.048 -164.9398 -65.4773 58.0709 164.8431 162.3054 -17.6534 34.4496 -145.5091 -70.3065 109.7347 62.1236 -63.9442 -178.9764 -62.1152 179.0418 63.9736 -58.7569 177.0429 59.1695 62.0204 -62.1798 179.9468 -177.2023 58.5975 -59.2759 66.4586 -174.2856 -54.7916 -55.3921 63.8636 -176.6423 -174.629 -55.3733 64.1208 -60.4915 179.8031 60.1045 60.1799 -59.5255 -179.2241 178.839 59.1336 -60.565 54.5996 174.1183 -66.6182 -64.3141 55.2045 174.468 176.4497 -64.0316 55.2319 175.894 -59.8667 63.8524 -59.0978 65.1414 -171.1394 57.8351 -177.9257 -54.2065 -175.9437 -63.9515 59.7455 59.0636 171.0558 -65.2472 -57.9041 54.088 177.785 179.9124 -0.5102 -0.1297 179.4476 -179.7598 0.4927 0.2826 -179.4649 -0.1011 179.8844 -179.6878 0.2977 -0.205 179.9261 179.5498 -0.319 0.1752 -179.9043 -179.8102 0.1103 -0.0201 -179.9405 179.8485 -0.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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= 11026 NPrTT= 53713 LenC2= 9760 LenP2D= 30392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.89D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00238 0.00281 0.00296 0.00355 0.00572 0.01141 0.01656 0.01818 0.02093 0.02096 0.02098 0.02102 0.02104 0.02105 0.02119 0.02137 0.03071 0.04030 0.04552 0.04976 0.05026 0.05150 0.05266 0.05289 0.05434 0.05477 0.05529 0.05533 0.05555 0.05690 0.06188 0.06598 0.08234 0.09231 0.09847 0.11753 0.12231 0.12402 0.13861 0.15060 0.15143 0.15516 0.15841 0.15971 0.15996 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16027 0.16049 0.16079 0.16133 0.16349 0.18183 0.19183 0.21001 0.21535 0.21990 0.22015 0.23465 0.24489 0.24922 0.25746 0.28254 0.28414 0.28810 0.28967 0.29515 0.31002 0.31640 0.32785 0.32893 0.33049 0.33236 0.34096 0.34116 0.34137 0.34183 0.34218 0.34254 0.34273 0.34355 0.34419 0.34534 0.34753 0.34893 0.34986 0.35408 0.36141 0.38334 0.39025 0.41627 0.41702 0.42038 0.45746 0.45872 0.46208 0.48911 RFO step: Lambda=-2.73741097D-07. 1 2 3 0.00252636 0.00000267 0.00000000 0.00000138 0.00000020 0.00000020 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 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.90415 3.32407 3.32458 3.46901 2.82706 2.82646 2.98463 2.94082 2.93790 2.94017 2.93163 2.93199 2.09806 2.09481 2.07761 2.07798 2.09436 2.08818 2.08979 2.09141 2.08841 2.08989 2.08852 2.09148 2.08974 2.08783 2.67389 2.66925 2.66766 2.06731 2.66869 2.07166 2.67464 2.06955 2.67294 2.06923 2.07060 2.01368 2.01331 2.08525 1.70917 1.79403 1.79598 1.95832 1.95754 1.91106 1.96021 1.90891 1.89995 1.88013 1.90185 1.96929 1.96673 1.87000 1.92203 1.86389 1.86508 1.94548 1.89093 1.80162 1.95077 1.95551 1.91300 1.94608 1.80193 1.89032 1.95631 1.95034 1.91233 1.96127 1.91807 1.94225 1.87038 1.88704 1.88169 1.95427 1.91560 1.95571 1.87617 1.88375 1.87487 1.94135 1.91890 1.96174 1.88171 1.88658 1.87042 2.08557 2.08012 2.11750 2.07738 2.09746 2.10835 2.08031 2.08784 2.11503 2.09741 2.08983 2.09594 2.09536 2.09026 2.09757 2.09841 2.09221 2.09256 1.13320 -1.01346 -2.85017 -1.13364 1.01330 2.84837 3.12291 -0.01828 0.86656 -2.27464 -0.90264 2.23934 1.11268 -1.04079 -3.06838 -1.11309 3.06654 1.03982 -0.99069 3.10223 1.05577 1.12220 -1.06806 -3.11452 -3.04716 1.04576 -1.00070 1.20897 -2.99318 -0.91015 -0.94003 1.14101 -3.05915 -2.99984 -0.91881 1.16422 -1.03482 -3.11699 1.08474 1.08444 -0.99772 -3.07918 3.13049 1.04832 -1.03313 0.93326 3.01628 -1.18496 -1.14249 0.94054 3.02248 3.08211 -1.11805 0.96389 3.01561 -1.14854 1.00646 -1.05336 1.06568 -3.06251 0.96555 3.08459 -1.04360 -3.01341 -1.00300 1.15141 1.05412 3.06454 -1.06425 -0.96404 1.04638 -3.08240 -3.14101 -0.00089 0.00018 3.14030 3.14116 -0.00026 -0.00003 -3.14145 -0.00026 3.14093 -3.14037 0.00082 -0.00003 3.14156 3.14139 -0.00021 0.00020 3.14132 -3.14099 0.00013 -0.00005 -3.14117 3.14155 0.00043 0.00011 0.00012 0.00014 0.00002 -0.00006 -0.00003 -0.00006 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00004 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00005 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00006 0.00003 -0.00002 -0.00004 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00011 0.00033 0.00026 0.00015 -0.00010 -0.00012 0.00000 0.00006 0.00011 0.00005 -0.00008 -0.00007 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00018 0.00015 0.00008 0.00026 -0.00039 -0.00033 0.00034 0.00024 -0.00012 0.00019 0.00000 -0.00002 -0.00001 -0.00006 0.00001 0.00013 -0.00002 -0.00011 -0.00003 0.00001 0.00017 0.00002 -0.00010 -0.00010 -0.00001 0.00003 0.00005 0.00003 0.00007 0.00005 -0.00020 0.00002 -0.00008 -0.00001 -0.00002 0.00008 0.00002 0.00002 0.00003 -0.00007 0.00000 0.00000 0.00007 -0.00003 0.00001 -0.00002 -0.00009 0.00003 0.00004 0.00004 0.00008 -0.00008 0.00000 -0.00003 -0.00018 0.00020 0.00001 -0.00007 0.00006 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00161 0.00117 0.00152 -0.00142 -0.00096 -0.00136 -0.00133 -0.00130 -0.00129 -0.00126 -0.00136 -0.00133 -0.00058 -0.00057 -0.00056 0.00016 0.00006 -0.00001 0.00105 0.00109 0.00102 0.00107 0.00110 0.00103 0.00113 0.00116 0.00109 -0.00036 -0.00031 -0.00031 -0.00050 -0.00046 -0.00046 -0.00042 -0.00038 -0.00038 0.00048 0.00050 0.00058 0.00044 0.00046 0.00054 0.00038 0.00041 0.00049 0.00037 0.00039 0.00037 0.00051 0.00053 0.00051 0.00057 0.00060 0.00057 -0.00036 -0.00029 -0.00034 -0.00026 -0.00019 -0.00024 -0.00032 -0.00025 -0.00031 0.00050 0.00060 0.00051 0.00047 0.00057 0.00048 0.00055 0.00065 0.00056 -0.00015 -0.00021 -0.00017 -0.00023 0.00016 0.00034 0.00019 0.00037 0.00005 0.00003 0.00010 0.00009 -0.00008 -0.00006 -0.00026 -0.00024 0.00006 0.00001 0.00008 0.00002 -0.00005 0.00001 -0.00007 -0.00001 0.00023 0.00033 0.00029 0.00008 -0.00007 -0.00005 -0.00017 -0.00004 -0.00018 -0.00003 -0.00012 -0.00009 0.00012 0.00012 0.00004 0.00004 0.00009 -0.00005 -0.00003 -0.00004 0.00001 -0.00004 -0.00001 -0.00006 -0.00002 -0.00005 -0.00005 -0.00006 0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00010 0.00004 0.00003 -0.00010 0.00004 0.00007 0.00027 0.00006 0.00022 -0.00048 0.00012 0.00009 0.00007 0.00000 -0.00008 -0.00004 0.00019 -0.00051 0.00023 0.00027 0.00027 0.00026 -0.00007 -0.00012 0.00002 -0.00035 0.00010 -0.00015 0.00025 0.00018 -0.00001 -0.00038 0.00010 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00003 0.00012 -0.00019 0.00008 0.00001 0.00002 0.00002 0.00006 0.00010 -0.00006 -0.00006 -0.00007 0.00001 -0.00006 0.00005 -0.00004 0.00010 -0.00006 0.00000 0.00003 -0.00003 0.00000 0.00007 -0.00006 -0.00004 0.00007 -0.00003 0.00003 -0.00005 0.00001 0.00072 0.00079 0.00073 -0.00032 -0.00049 -0.00046 0.00237 0.00232 0.00245 0.00240 0.00252 0.00247 -0.00018 -0.00038 -0.00006 -0.00046 -0.00064 -0.00024 0.00084 0.00162 0.00120 0.00079 0.00158 0.00115 0.00055 0.00134 0.00092 0.00104 0.00106 0.00102 0.00143 0.00146 0.00141 0.00135 0.00137 0.00133 0.00061 0.00045 0.00046 0.00063 0.00047 0.00049 0.00077 0.00061 0.00062 0.00076 0.00074 0.00076 0.00039 0.00037 0.00039 0.00024 0.00022 0.00024 0.00024 0.00067 0.00014 -0.00029 0.00014 -0.00039 -0.00010 0.00033 -0.00020 0.00009 0.00008 -0.00030 0.00063 0.00062 0.00024 0.00046 0.00045 0.00008 0.00016 0.00014 0.00021 0.00019 -0.00015 -0.00026 -0.00020 -0.00031 -0.00012 -0.00007 -0.00009 -0.00004 0.00010 0.00002 0.00021 0.00013 0.00002 0.00018 -0.00003 0.00012 -0.00001 -0.00017 0.00007 -0.00008 0.00034 0.00066 0.00056 0.00023 -0.00017 -0.00017 -0.00017 0.00002 -0.00007 0.00002 -0.00019 -0.00016 0.00010 0.00012 0.00005 0.00003 0.00009 -0.00005 -0.00005 -0.00005 -0.00001 -0.00005 -0.00002 -0.00008 -0.00004 -0.00006 -0.00008 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 -0.00001 0.00008 0.00020 0.00011 0.00015 -0.00034 -0.00025 0.00060 0.00030 0.00010 -0.00029 0.00013 0.00007 0.00006 -0.00006 -0.00007 0.00009 0.00017 -0.00062 0.00021 0.00028 0.00044 0.00028 -0.00016 -0.00023 0.00001 -0.00032 0.00015 -0.00012 0.00032 0.00023 -0.00022 -0.00036 0.00002 -0.00002 -0.00007 0.00005 0.00001 0.00001 0.00000 0.00005 -0.00019 0.00008 0.00007 -0.00001 0.00003 0.00004 0.00001 -0.00003 -0.00002 -0.00003 0.00008 -0.00014 0.00005 -0.00007 -0.00007 0.00014 0.00001 -0.00004 0.00002 0.00003 0.00004 -0.00007 -0.00007 0.00008 -0.00001 0.00003 -0.00005 0.00002 0.00233 0.00195 0.00225 -0.00175 -0.00145 -0.00182 0.00104 0.00101 0.00116 0.00114 0.00116 0.00114 -0.00076 -0.00095 -0.00062 -0.00030 -0.00058 -0.00025 0.00189 0.00271 0.00222 0.00186 0.00268 0.00219 0.00168 0.00250 0.00201 0.00068 0.00075 0.00071 0.00093 0.00099 0.00095 0.00093 0.00099 0.00095 0.00108 0.00095 0.00104 0.00107 0.00094 0.00103 0.00115 0.00102 0.00111 0.00113 0.00113 0.00113 0.00090 0.00090 0.00090 0.00082 0.00082 0.00081 -0.00012 0.00038 -0.00020 -0.00055 -0.00005 -0.00063 -0.00042 0.00008 -0.00050 0.00058 0.00067 0.00021 0.00110 0.00118 0.00072 0.00101 0.00110 0.00064 0.00001 -0.00007 0.00004 -0.00005 0.00001 0.00008 -0.00001 0.00005 -0.00007 -0.00004 0.00001 0.00005 0.00002 -0.00004 -0.00004 -0.00011 0.00009 0.00018 0.00005 0.00015 -0.00006 -0.00016 0.00000 -0.00009 3.90449 3.32472 3.32514 3.46924 2.82688 2.82629 2.98446 2.94084 2.93783 2.94019 2.93143 2.93183 2.09816 2.09493 2.07766 2.07801 2.09445 2.08813 2.08974 2.09137 2.08840 2.08984 2.08850 2.09140 2.08970 2.08777 2.67381 2.66922 2.66763 2.06727 2.66868 2.07166 2.67460 2.06954 2.67291 2.06921 2.07059 2.01376 2.01350 2.08536 1.70932 1.79369 1.79573 1.95892 1.95783 1.91116 1.95993 1.90904 1.90001 1.88019 1.90179 1.96923 1.96681 1.87017 1.92142 1.86410 1.86536 1.94592 1.89121 1.80145 1.95054 1.95552 1.91268 1.94624 1.80180 1.89064 1.95654 1.95012 1.91198 1.96129 1.91805 1.94218 1.87044 1.88704 1.88169 1.95427 1.91565 1.95553 1.87625 1.88382 1.87486 1.94138 1.91894 1.96174 1.88167 1.88656 1.87039 2.08565 2.07998 2.11755 2.07731 2.09739 2.10849 2.08033 2.08780 2.11506 2.09744 2.08987 2.09587 2.09529 2.09034 2.09756 2.09845 2.09216 2.09257 1.13553 -1.01150 -2.84792 -1.13538 1.01184 2.84655 3.12395 -0.01727 0.86771 -2.27351 -0.90148 2.24048 1.11192 -1.04174 -3.06900 -1.11339 3.06596 1.03957 -0.98880 3.10494 1.05798 1.12406 -1.06538 -3.11234 -3.04548 1.04827 -0.99869 1.20965 -2.99243 -0.90945 -0.93910 1.14200 -3.05820 -2.99892 -0.91781 1.16517 -1.03374 -3.11604 1.08578 1.08552 -0.99678 -3.07814 3.13164 1.04934 -1.03202 0.93438 3.01742 -1.18383 -1.14159 0.94144 3.02338 3.08292 -1.11723 0.96471 3.01548 -1.14816 1.00626 -1.05391 1.06564 -3.06314 0.96512 3.08467 -1.04410 -3.01283 -1.00232 1.15162 1.05522 3.06572 -1.06352 -0.96302 1.04748 -3.08177 -3.14100 -0.00096 0.00021 3.14026 3.14117 -0.00019 -0.00005 -3.14140 -0.00033 3.14090 -3.14036 0.00086 -0.00001 3.14152 3.14134 -0.00032 0.00028 3.14150 -3.14094 0.00027 -0.00011 -3.14133 3.14155 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000024 0.008589 0.002526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.071698e-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 1 2 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 2 3 4 12 7 8 6 9 10 11 7 8 18 19 20 21 22 23 24 25 26 27 28 29 30 31 13 14 15 32 16 33 17 34 17 35 36 2.066 1.759 1.7593 1.8357 1.496 1.4957 1.5794 1.5562 1.5547 1.5559 1.5513 1.5515 1.1102 1.1085 1.0994 1.0996 1.1083 1.105 1.1059 1.1067 1.1051 1.1059 1.1052 1.1068 1.1058 1.1048 1.415 1.4125 1.4117 1.094 1.4122 1.0963 1.4154 1.0952 1.4145 1.095 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 1 1 1 3 3 4 2 2 6 6 6 9 9 10 5 5 5 7 7 8 3 3 3 6 6 19 4 4 4 6 6 21 5 5 5 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 12 4 12 12 7 8 9 10 11 10 11 11 7 8 18 8 18 18 6 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 115.3754 115.3539 119.4761 97.928 102.7905 102.9019 112.2033 112.1587 109.4957 112.312 109.3725 108.8589 107.7232 108.9682 112.8321 112.6851 107.1432 110.1244 106.7933 106.8613 111.468 108.3424 103.225 111.7708 112.0425 109.6067 111.5022 103.2428 108.3071 112.0884 111.7463 109.5687 112.3727 109.8972 111.2825 107.1649 108.1192 107.8127 111.9715 109.7556 112.0542 107.4969 107.9308 107.4222 111.2312 109.9449 112.3992 107.8139 108.093 107.167 119.4943 119.1822 121.3236 119.0249 120.1755 120.7995 119.1933 119.6243 121.1825 120.1728 119.7386 120.0886 120.0552 119.7631 120.1817 120.2303 119.875 119.8947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 1 4 12 1 3 12 1 1 3 3 4 4 2 2 2 2 2 2 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 5 5 5 8 8 8 18 18 18 5 5 5 7 7 7 18 18 18 2 2 14 14 2 2 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 4 4 4 12 12 12 12 12 12 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 7 7 8 8 8 13 14 13 14 13 14 6 19 20 6 21 22 7 8 18 7 8 18 7 8 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 64.9277 -58.0668 -163.3024 -64.9526 58.0576 163.1997 178.9298 -1.0475 49.65 -130.3274 -51.7177 128.305 63.7519 -59.633 -175.8051 -63.7751 175.6996 59.577 -56.7626 177.7447 60.4909 64.2974 -61.1953 -178.4491 -174.5894 59.9179 -57.3359 69.2689 -171.4965 -52.1478 -53.8595 65.3751 -175.2762 -171.8782 -52.6437 66.705 -59.291 -178.5904 62.151 62.1341 -57.1653 -176.4238 179.364 60.0646 -59.194 53.4717 172.8204 -67.8931 -65.46 53.8888 173.1753 176.5918 -64.0595 55.227 172.7816 -65.8063 57.6659 -60.3531 61.059 -175.4687 55.3217 176.7338 -59.794 -172.6557 -57.4675 65.9707 60.3968 175.585 -60.9768 -55.2351 59.953 -176.6087 -179.9667 -0.0508 0.0101 179.9261 179.9749 -0.0151 -0.002 -179.992 -0.0147 179.9622 -179.9301 0.0468 -0.0017 179.9979 179.9882 -0.0122 0.0113 179.9842 -179.9655 0.0074 -0.003 -179.9759 179.9974 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.17666099999985 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0.74003 0.64784 0.67921 0.98063 0.93681 0.05746 0.24707 0.13943 1.17437 0.81407 0.74006 0.64734 0.68178 0.96167 0.95378 0.05719 0.18810 0.19732 1.17423 0.81423 0.72497 0.70626 0.91964 0.90200 0.89960 0.23722 0.19579 0.18361 1.17421 0.81424 0.72326 0.71486 0.92053 0.88019 0.92512 0.23068 0.14064 0.23236 1.17423 0.81423 0.72497 0.70649 0.91839 0.91897 0.88393 0.23490 0.22738 0.15412 1.17429 0.81400 0.74046 0.55679 0.88904 0.93175 0.82612 -0.06828 -0.15737 0.23473 1.17438 0.81400 0.75683 0.54103 0.94503 0.92411 0.75146 0.09703 0.05968 0.20564 1.17439 0.81402 0.75614 0.54262 0.91247 0.95946 0.74549 -0.01448 0.23378 0.21221 1.17439 0.81411 0.75665 0.50830 0.91504 0.94508 0.76052 -0.04651 0.15931 0.23474 1.17439 0.81412 0.75749 0.50565 0.93078 0.92836 0.76085 0.08487 0.02037 0.23750 1.17441 0.81412 0.75964 0.51669 0.94232 0.92244 0.74708 0.12857 -0.00875 0.22843 0.50832 0.25761 0.51085 0.24756 0.51491 0.23193 0.51479 0.23062 0.51082 0.24924 0.51731 0.26102 0.51416 0.26487 0.51524 0.26469 0.51633 0.26264 0.51401 0.26640 0.51624 0.26252 0.51519 0.26435 0.51420 0.26523 0.51720 0.26063 0.51315 0.21999 0.50976 0.21219 0.51846 0.24295 0.51801 0.24219 0.51792 0.24524 1.2557 -3.1656 0.5427 3.4485 -92.7683 -120.8047 -123.3783 1.2159 -1.7854 2.2282 19.5488 -8.4876 -11.0612 1.2159 -1.7854 2.2282 -91.4971 -107.4139 -12.6736 -26.6868 -28.4137 9.1059 9.2237 -23.3868 1.9305 -3.2720 -5605.7980 -1320.0372 -596.7107 115.5869 -28.0760 134.1432 36.6730 48.1786 26.0013 -1186.1174 -1194.2914 -326.5611 23.3562 9.9671 35.0986 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 0 251.17666099999985 AuxInfo=1/0/N:9,10,11,17,15,16,13,14,7,8,6,12,5,3,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,16.4,17.1/rA:36S1P4OOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;s3s6;s4s6;s5;s5;s5;s2;s12;s12;s13;s14;s15s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.065987 0.000000 3.236855 1.759021 0.000000 3.236698 1.759293 2.653854 0.000000 5.469777 4.663557 3.928317 3.926904 0.000000 4.335086 3.178312 2.518634 2.519047 1.579398 0.000000 3.676137 2.705751 1.496015 2.998520 2.608198 1.551350 0.000000 3.675134 2.705032 2.997517 1.495699 2.606133 1.551541 2.543670 0.000000 6.457091 5.542581 4.357070 5.074000 1.556213 2.560638 3.031673 3.958865 0.000000 5.267570 5.068948 4.570114 4.545566 1.554669 2.603058 3.164012 3.129798 2.530391 0.000000 6.489317 5.554162 5.067130 4.370648 1.555872 2.558414 3.956461 3.058462 2.513304 2.531839 0.000000 3.372023 1.835722 2.809587 2.811976 6.165218 4.593780 4.162956 4.163840 6.898942 6.792852 6.899532 0.000000 4.666489 2.815964 3.203195 3.224490 6.316877 4.757822 4.529454 4.543427 6.892754 7.226811 6.887386 1.414961 0.000000 3.585985 2.809564 3.961312 3.948900 7.412095 5.866793 5.314354 5.304822 8.183402 7.876409 8.183519 1.412506 2.464824 0.000000 5.806747 4.128366 4.527411 4.543854 7.681193 6.137956 5.896596 5.908286 8.191398 8.632510 8.181468 2.435815 1.411664 2.834342 0.000000 4.985444 4.125379 5.090794 5.082365 8.601346 7.029680 6.517246 6.510350 9.299655 9.181648 9.294925 2.436272 2.837021 1.412210 2.453532 0.000000 5.937864 4.645309 5.320613 5.324136 8.718177 7.143990 6.762203 6.764375 9.303003 9.514658 9.293850 2.809593 2.450401 2.448649 1.415357 1.414461 0.000000 5.037704 3.494197 2.690496 2.691545 2.181946 1.110247 2.152810 2.153886 2.762242 3.532602 2.732907 4.525615 4.353005 5.899762 5.648590 6.906890 6.800965 0.000000 3.159152 2.885286 2.123828 3.396912 2.929654 2.216116 1.108524 2.821743 3.487806 2.899928 4.363813 4.557599 5.202160 5.515030 6.570414 6.820738 7.272079 3.096403 0.000000 4.605389 3.618491 2.049233 3.979329 2.865409 2.212604 1.099425 3.515622 2.679317 3.536715 4.266065 4.845509 5.030484 6.002932 6.313626 7.110290 7.243036 2.509647 1.804296 0.000000 4.603815 3.618347 3.979387 2.049345 2.861990 2.213495 3.516179 1.099620 4.283809 3.482784 2.709544 4.848103 5.053894 5.989423 6.334232 7.100638 7.248105 2.512703 3.854813 4.384457 0.000000 3.156670 2.883159 3.394513 2.122922 2.927962 2.215798 2.820653 1.108288 4.348517 2.861472 3.534463 4.557159 5.213687 5.504192 6.580228 6.812651 7.273013 3.096753 2.646018 3.853886 1.803840 0.000000 6.214402 5.473152 4.128731 5.356922 2.225300 2.907466 2.783809 4.349291 1.105019 2.753639 3.499100 6.859649 6.964838 8.065623 8.261677 9.205484 9.291677 3.258738 3.077150 2.179477 4.898634 4.592046 0.000000 7.380395 6.579014 5.451449 6.010167 2.194574 3.522828 4.088097 4.780413 1.105870 2.810801 2.682797 7.974332 7.960090 9.257200 9.252256 10.385152 10.382835 3.728827 4.415114 3.732775 4.951217 5.087715 1.779129 0.000000 6.848927 5.627245 4.328920 5.108960 2.212899 2.751577 3.266743 4.210608 1.106729 3.507964 2.821974 6.742174 6.514846 8.089046 7.725082 9.087125 8.927497 2.494291 4.001310 2.789453 4.466632 4.832557 1.790693 1.787902 0.000000 4.834118 4.868181 4.256416 4.742074 2.219004 2.872158 2.845897 3.505175 2.813351 1.105138 3.514426 6.632753 7.188142 7.627373 8.592284 8.962231 9.387679 3.875811 2.290564 3.134679 4.127322 3.099031 2.583044 3.226719 3.811789 0.000000 6.323312 6.172217 5.598860 5.590814 2.191429 3.556721 4.148515 4.138109 2.738996 1.105921 2.764995 7.883429 8.267129 8.980621 9.665488 10.280509 10.585798 4.355876 3.899294 4.342119 4.323817 3.888389 3.021798 2.563350 3.784663 1.783061 0.000000 4.914422 4.922563 4.818596 4.255633 2.220087 2.896035 3.593191 2.830745 3.513303 1.105199 2.792485 6.675757 7.221665 7.672703 8.622332 9.002653 9.421604 3.879610 3.219481 4.222936 3.063049 2.296057 3.805264 3.807294 4.389768 1.787415 1.782258 0.000000 6.895293 5.653974 5.095883 4.378864 2.211975 2.758201 4.196564 3.331824 2.810382 3.509352 1.106763 6.758109 6.523125 8.105088 7.728060 9.097915 8.932500 2.468154 4.837547 4.420369 2.885027 4.078160 3.858991 3.077107 2.668266 4.388830 3.800088 3.803334 0.000000 7.400275 6.586591 6.006981 5.460057 2.194866 3.522903 4.779656 4.103148 2.693419 2.801971 1.105841 7.975879 7.960194 9.256843 9.249408 10.382177 10.378744 3.715514 5.096834 4.941250 3.749131 4.442002 3.694459 2.388583 3.109735 3.814531 2.577943 3.177916 1.787919 0.000000 6.265292 5.480188 5.347336 4.119071 2.225187 2.893403 4.354340 2.795729 3.500460 2.766471 1.104833 6.843789 6.936228 8.049816 8.224242 9.179568 9.256221 3.199805 4.630230 4.890786 2.170272 3.138211 4.387751 3.693306 3.864439 3.804623 3.079298 2.569946 1.790273 1.778979 0.000000 4.977298 2.941822 2.907795 2.946840 5.563538 4.065095 4.031800 4.058490 6.056217 6.634116 6.051140 2.180602 1.093974 3.452266 2.184278 3.930941 3.446633 3.478671 4.872324 4.447366 4.490957 4.894309 6.222760 7.098686 5.584900 6.690633 7.621275 6.720013 5.592181 7.100969 6.194218 0.000000 2.996696 2.922622 4.240350 4.217673 7.573343 6.100489 5.459055 5.441463 8.418909 7.821627 8.422917 2.174366 3.450950 1.096275 3.930461 2.190738 3.449863 6.324118 5.436965 6.214578 6.188610 5.417301 8.233298 9.468038 8.463753 7.490498 8.923689 7.541133 8.484039 9.468725 8.226594 4.346892 0.000000 6.789522 4.989844 5.165056 5.188960 8.057088 6.577968 6.451680 6.469719 8.455664 9.148364 8.442437 3.430058 2.173920 3.929498 1.095159 3.445503 2.181008 5.926369 7.240961 6.758251 6.789880 7.256677 8.592926 9.482831 7.861256 9.177182 10.134672 9.201736 7.859112 9.479244 8.549015 2.515089 5.025616 0.000000 5.510255 4.984100 6.022676 6.008391 9.563273 8.004295 7.434162 7.422476 10.288072 10.050218 10.283517 3.429709 3.932010 2.174537 3.446121 1.094990 2.181060 7.944629 7.638953 8.038561 8.021032 7.625896 10.151100 11.372881 10.118332 9.782914 11.154735 9.824724 10.129686 11.369074 10.126069 5.025930 2.523425 4.350638 0.000000 6.989607 5.741024 6.367725 6.371569 9.752018 8.184611 7.815307 7.817862 10.296186 10.588507 10.284630 3.905308 3.441445 3.440368 2.179172 2.178577 1.095715 7.783362 8.347687 8.248658 8.254459 8.349036 10.292194 11.371937 9.865569 10.469876 11.653373 10.501591 9.867714 11.366401 10.251989 4.351457 4.356595 2.510190 2.511075 0.000000 0.7944614 0.2041253 0.1815399 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 11026 NPrTT= 53713 LenC2= 9695 LenP2D= 30084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.05D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1395.06180643751 -1395.17081752366 -0.109011086151 -1395.45764961257 -0.286832088915 -1395.46030861665 -0.002659004075 -1395.48130236514 -0.020993748491 -1395.48183248612 -0.000530120986 -1395.48192326994 -0.000090783812 -1395.48194314916 -0.000019879220 -1395.48200954677 -0.000066397610 -1395.48200951575 0.000000031019 -1395.48200981211 -0.000000296363 -1395.48201004766 -0.000000235546 -1395.48201006920 -0.000000021540 -1395.48201006982 -0.000000000627 -1395.48201006997 -0.000000000150 -1395.48201006997 0.000000000000 -1395.48201007 16 1.391143106274e+03 -6.364530898585e+03 2.038298810913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94024732e-01 -1.24543518e+00 2.13524313e-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 16 15 8 8 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 0.009317613 0.076107208 -0.013771877 -0.049022675 -0.023023656 0.004595082 -0.005858118 -0.021738875 -0.021775271 -0.003052559 -0.012499203 0.029395814 -0.000595934 -0.003538418 0.000851612 0.005943211 -0.004544729 0.000828039 0.014413866 -0.013497290 -0.016756512 0.015125481 -0.006508652 0.020375158 0.002487648 -0.000142784 -0.001681413 0.002368401 0.003994891 -0.000809629 0.002498657 0.000496213 0.001665669 0.012760397 0.002468010 -0.001727750 0.003801976 -0.013395067 -0.000962642 -0.005942382 0.011949801 0.002166723 -0.000671392 -0.007985499 -0.000811404 -0.005481492 0.006230020 0.001285425 -0.010925304 -0.004642157 0.001111501 0.000936501 0.007163934 -0.001379596 -0.001453799 0.000350288 0.002269378 0.005009296 0.004471741 0.004316292 0.004908342 0.002596039 -0.005865988 -0.001386170 -0.000494977 -0.002400248 -0.001600953 0.002268463 -0.006028870 0.006489139 0.000614322 0.001506080 -0.003838058 -0.006650478 0.001646655 -0.001192751 0.001949571 -0.005708383 0.006347522 -0.001676810 0.000187868 -0.001105661 0.003860462 0.004599147 -0.003879020 -0.006726889 0.000996547 0.006380171 -0.000014577 -0.001914085 -0.001417101 0.004334120 0.004679874 0.001858551 0.002317457 -0.000377808 0.004135549 -0.000885565 -0.001085191 -0.000588363 -0.004583474 -0.000467556 -0.003192478 0.002706394 0.000800431 -0.003578110 -0.001329835 0.000246926 0.076107208 0.011396320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1395.50609641708 -1395.50620124033 -0.000104823257 -1395.50619373382 0.000007506510 -1395.50620248965 -0.000008755828 -1395.50628700133 -0.000084511682 -1395.50628720079 -0.000000199458 -1395.50628718797 0.000000012818 -1395.50628740987 -0.000000221895 -1395.50628742376 -0.000000013895 -1395.50628742433 -0.000000000571 -1395.50628742447 -0.000000000138 -1395.50628742448 -0.000000000013 -1395.50628742445 0.000000000035 -1395.50628742 13 1.389936382604e+03 -6.287854538968e+03 2.000783949503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.048747 -76.476264 -18.785159 -18.784970 -9.953967 -9.953853 -9.940885 -9.930738 -9.928868 -9.927549 -9.926408 -9.924154 -9.923597 -9.917761 -9.891824 -9.891690 -9.890393 -7.649514 -6.448119 -5.675578 -5.662355 -5.662030 -4.664868 -4.664817 -4.662443 -0.956132 -0.913453 -0.797422 -0.765231 -0.718538 -0.694198 -0.686954 -0.656664 -0.633513 -0.625169 -0.608205 -0.587161 -0.563692 -0.553044 -0.511996 -0.487270 -0.481620 -0.447151 -0.442863 -0.427895 -0.420950 -0.409268 -0.407845 -0.401399 -0.391970 -0.385743 -0.378863 -0.371303 -0.359614 -0.346788 -0.343970 -0.339401 -0.338642 -0.327001 -0.326669 -0.319975 -0.312123 -0.295372 -0.289750 -0.283613 -0.283280 -0.251321 -0.245348 -0.243665 -0.231298 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 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0.74055 0.66132 0.66930 0.97265 0.93379 0.05762 0.22246 0.15589 1.17442 0.81407 0.74066 0.66070 0.67045 0.95839 0.94702 0.05964 0.18455 0.19221 1.17427 0.81426 0.72371 0.71425 0.91340 0.89766 0.88950 0.23493 0.20076 0.17520 1.17425 0.81426 0.72224 0.72162 0.91052 0.87425 0.92033 0.21936 0.14252 0.23828 1.17427 0.81426 0.72385 0.71264 0.91209 0.90794 0.88044 0.23091 0.21796 0.15935 1.17435 0.81404 0.74158 0.58421 0.87426 0.92100 0.82299 -0.05228 -0.15017 0.24983 1.17441 0.81402 0.75881 0.54696 0.94740 0.91298 0.74121 0.11101 0.05096 0.20414 1.17442 0.81403 0.75741 0.55293 0.90608 0.95734 0.73730 -0.01840 0.22959 0.21848 1.17442 0.81414 0.75678 0.51888 0.90795 0.94006 0.75578 -0.05209 0.15554 0.24363 1.17442 0.81415 0.75741 0.51697 0.92905 0.91991 0.75489 0.09061 0.01347 0.23780 1.17445 0.81415 0.75989 0.52958 0.93963 0.91485 0.73832 0.11721 -0.00277 0.23350 0.51213 0.26253 0.51058 0.25774 0.51750 0.22586 0.51737 0.22867 0.51074 0.25493 0.51290 0.27042 0.51051 0.27375 0.51054 0.27261 0.51207 0.26892 0.51026 0.27634 0.51217 0.26795 0.51049 0.27316 0.51046 0.27402 0.51299 0.27223 0.51265 0.21822 0.50867 0.20911 0.51480 0.24938 0.51460 0.24780 0.51498 0.24990 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 P O O 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 -0.229173 0.643201 -0.440723 -0.439784 0.312100 -0.028731 -0.402078 -0.402135 -0.737937 -0.737630 -0.733709 0.020196 -0.261907 -0.329170 -0.215089 -0.208678 -0.218796 0.225337 0.231674 0.256642 0.253958 0.234337 0.216679 0.215741 0.216850 0.219008 0.213401 0.219876 0.216352 0.215512 0.214781 0.269129 0.282224 0.235826 0.237598 0.235117 0.00000 3.97053699e-01 -1.35485369e+00 1.71452715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0092 -3.4437 0.4358 3.6149 -90.1083 -122.2522 -124.4441 1.7261 -1.0276 -0.4381 22.1599 -9.9840 -12.1759 1.7261 -1.0276 -0.4381 -93.4254 -125.9894 -19.9243 -23.4844 -34.7713 0.6755 14.3982 -28.5723 -0.1027 4.9437 -5736.1482 -1479.4103 -603.1067 129.4380 18.0983 164.3175 41.9528 58.7835 52.0917 -1249.4901 -1242.5282 -354.7352 -1.0299 8.5312 47.3209 0 -1395.5062874 5.154E-9 4.574E-5 16.4753549,-7.4228739,-9.052481,1.2832887,-0.7640053,-0.3256814 C01 [X(C13H19O2P1S1)] 0.3970537 -1.3548537 0.1714527 @ 0.000002866 0.000105308 -0.000015551 -0.000152707 0.000031526 0.000010403 0.000120985 -0.000039808 -0.000144126 0.000126549 -0.000025551 0.000138470 -0.000014012 -0.000028582 -0.000005174 0.000100840 0.000054917 -0.000008153 -0.000103642 -0.000057580 0.000164100 -0.000091275 -0.000055432 -0.000134933 -0.000003693 0.000002779 -0.000011713 -0.000012696 -0.000007855 -0.000008431 0.000001345 0.000006933 -0.000001598 -0.000067147 -0.000073525 -0.000007654 0.000020862 0.000030484 0.000010435 0.000044781 -0.000019509 0.000005236 -0.000002683 0.000008914 0.000000702 -0.000011764 -0.000007117 -0.000002005 0.000026397 0.000010245 -0.000003941 -0.000009793 -0.000031497 0.000010071 0.000036456 0.000015488 -0.000022303 0.000006970 0.000002541 -0.000041998 -0.000010518 0.000040654 0.000034998 0.000040743 0.000024237 0.000013636 -0.000002737 -0.000012385 0.000018598 -0.000023386 0.000001128 -0.000001278 0.000010373 0.000023846 0.000002418 -0.000001133 -0.000005367 0.000005689 -0.000023826 0.000015573 -0.000002589 -0.000005267 -0.000014729 -0.000007999 0.000021253 0.000031516 0.000001096 -0.000019279 0.000006071 0.000010569 0.000010116 -0.000016593 -0.000017943 -0.000010647 0.000003263 -0.000000809 -0.000010015 -0.000005540 -0.000004831 -0.000006364 0.000008503 0.000003829 0.000002860 -0.000017267 0.000001285 0.000009188 -0.000005588 0.000011493 251.17666099999985 AuxInfo=1/0/N:9,10,11,17,15,16,13,14,7,8,6,12,5,3,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,16.4,17.1/rA:36S1P4OOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;s3s6;s4s6;s5;s5;s5;s2;s12;s12;s13;s14;s15s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000298825 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19O2PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.17666099999985 0 1 AuxInfo=1/0/N:9,10,11,17,15,16,13,14,7,8,6,12,5,3,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,16.4,17.1/rA:36S1P4OOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;s3s6;s4s6;s5;s5;s5;s2;s12;s12;s13;s14;s15s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28334.inp" -scrdir="/scratch/" chk=000298825-Freq.chk nprocshared=4 mem=3GB #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 000298825 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 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000354 0.000083 0.086835 0.028140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.429869e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.6279109399 224 508 224 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.17666099999985 AuxInfo=1/0/N:9,10,11,17,15,16,13,14,7,8,6,12,5,3,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,16.4,17.1/rA:36S1P4OOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;s3s6;s4s6;s5;s5;s5;s2;s12;s12;s13;s14;s15s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.065986 0.000000 3.236855 1.759020 0.000000 3.236698 1.759294 2.653854 0.000000 5.469776 4.663557 3.928317 3.926904 0.000000 4.335085 3.178311 2.518634 2.519047 1.579399 0.000000 3.676137 2.705751 1.496015 2.998520 2.608198 1.551350 0.000000 3.675134 2.705032 2.997517 1.495699 2.606133 1.551541 2.543670 0.000000 6.457091 5.542581 4.357070 5.074000 1.556213 2.560638 3.031673 3.958866 0.000000 5.267570 5.068948 4.570114 4.545566 1.554669 2.603058 3.164012 3.129798 2.530391 0.000000 6.489317 5.554162 5.067130 4.370648 1.555872 2.558414 3.956461 3.058462 2.513304 2.531839 0.000000 3.372023 1.835723 2.809587 2.811976 6.165218 4.593779 4.162956 4.163840 6.898941 6.792852 6.899532 0.000000 4.666489 2.815964 3.203195 3.224490 6.316876 4.757822 4.529454 4.543426 6.892754 7.226811 6.887386 1.414960 0.000000 3.585984 2.809565 3.961312 3.948900 7.412094 5.866793 5.314354 5.304822 8.183402 7.876408 8.183519 1.412507 2.464824 0.000000 5.806747 4.128367 4.527412 4.543855 7.681194 6.137956 5.896596 5.908286 8.191398 8.632510 8.181468 2.435815 1.411664 2.834343 0.000000 4.985444 4.125380 5.090795 5.082365 8.601346 7.029680 6.517246 6.510350 9.299655 9.181648 9.294925 2.436273 2.837021 1.412210 2.453533 0.000000 5.937864 4.645310 5.320612 5.324136 8.718177 7.143989 6.762203 6.764374 9.303003 9.514658 9.293850 2.809593 2.450401 2.448649 1.415357 1.414461 0.000000 5.037703 3.494196 2.690496 2.691545 2.181946 1.110247 2.152810 2.153885 2.762242 3.532602 2.732907 4.525615 4.353004 5.899762 5.648590 6.906890 6.800965 0.000000 3.159153 2.885286 2.123829 3.396913 2.929654 2.216116 1.108524 2.821744 3.487806 2.899927 4.363813 4.557599 5.202161 5.515030 6.570415 6.820738 7.272079 3.096403 0.000000 4.605389 3.618491 2.049234 3.979330 2.865409 2.212604 1.099424 3.515623 2.679317 3.536715 4.266065 4.845509 5.030484 6.002932 6.313626 7.110290 7.243036 2.509647 1.804295 0.000000 4.603815 3.618347 3.979387 2.049345 2.861990 2.213495 3.516179 1.099620 4.283808 3.482783 2.709543 4.848103 5.053894 5.989423 6.334232 7.100638 7.248105 2.512703 3.854813 4.384456 0.000000 3.156670 2.883159 3.394513 2.122921 2.927963 2.215798 2.820654 1.108288 4.348518 2.861472 3.534464 4.557159 5.213687 5.504191 6.580229 6.812651 7.273013 3.096753 2.646019 3.853887 1.803840 0.000000 6.214403 5.473152 4.128732 5.356923 2.225301 2.907467 2.783809 4.349292 1.105019 2.753639 3.499101 6.859649 6.964838 8.065624 8.261678 9.205485 9.291677 3.258738 3.077150 2.179477 4.898634 4.592047 0.000000 7.380395 6.579014 5.451449 6.010167 2.194574 3.522828 4.088097 4.780413 1.105870 2.810801 2.682797 7.974331 7.960090 9.257200 9.252256 10.385153 10.382835 3.728827 4.415114 3.732774 4.951216 5.087716 1.779129 0.000000 6.848927 5.627245 4.328920 5.108960 2.212900 2.751578 3.266743 4.210609 1.106729 3.507965 2.821974 6.742174 6.514846 8.089046 7.725083 9.087126 8.927497 2.494292 4.001310 2.789453 4.466632 4.832558 1.790693 1.787902 0.000000 4.834118 4.868180 4.256416 4.742074 2.219005 2.872158 2.845897 3.505176 2.813352 1.105138 3.514427 6.632752 7.188142 7.627372 8.592285 8.962231 9.387679 3.875811 2.290563 3.134678 4.127321 3.099031 2.583044 3.226719 3.811790 0.000000 6.323312 6.172217 5.598860 5.590814 2.191430 3.556721 4.148515 4.138110 2.738996 1.105922 2.764995 7.883429 8.267129 8.980622 9.665489 10.280510 10.585798 4.355876 3.899294 4.342119 4.323817 3.888390 3.021798 2.563350 3.784663 1.783061 0.000000 4.914422 4.922563 4.818596 4.255632 2.220087 2.896035 3.593191 2.830746 3.513303 1.105199 2.792485 6.675756 7.221664 7.672702 8.622332 9.002652 9.421604 3.879610 3.219480 4.222936 3.063049 2.296057 3.805264 3.807294 4.389769 1.787415 1.782259 0.000000 6.895294 5.653975 5.095883 4.378864 2.211975 2.758202 4.196564 3.331825 2.810382 3.509352 1.106762 6.758109 6.523125 8.105089 7.728060 9.097915 8.932500 2.468154 4.837548 4.420369 2.885027 4.078161 3.858991 3.077107 2.668266 4.388831 3.800088 3.803334 0.000000 7.400274 6.586591 6.006980 5.460056 2.194866 3.522903 4.779656 4.103148 2.693419 2.801971 1.105840 7.975879 7.960193 9.256842 9.249408 10.382177 10.378743 3.715514 5.096833 4.941250 3.749130 4.442002 3.694459 2.388583 3.109735 3.814531 2.577943 3.177916 1.787919 0.000000 6.265292 5.480188 5.347336 4.119071 2.225187 2.893404 4.354341 2.795729 3.500461 2.766472 1.104834 6.843789 6.936227 8.049816 8.224242 9.179568 9.256221 3.199805 4.630230 4.890786 2.170272 3.138211 4.387752 3.693306 3.864440 3.804624 3.079299 2.569947 1.790273 1.778979 0.000000 4.977297 2.941823 2.907795 2.946840 5.563538 4.065095 4.031801 4.058489 6.056217 6.634116 6.051140 2.180602 1.093974 3.452266 2.184278 3.930942 3.446633 3.478671 4.872324 4.447366 4.490958 4.894310 6.222761 7.098686 5.584900 6.690633 7.621275 6.720013 5.592181 7.100969 6.194218 0.000000 2.996696 2.922623 4.240350 4.217673 7.573343 6.100489 5.459055 5.441463 8.418909 7.821627 8.422917 2.174367 3.450950 1.096275 3.930462 2.190738 3.449863 6.324118 5.436965 6.214579 6.188610 5.417301 8.233299 9.468038 8.463754 7.490497 8.923689 7.541133 8.484040 9.468725 8.226595 4.346893 0.000000 6.789522 4.989844 5.165056 5.188961 8.057088 6.577968 6.451680 6.469719 8.455664 9.148364 8.442437 3.430058 2.173921 3.929498 1.095158 3.445503 2.181008 5.926369 7.240961 6.758251 6.789880 7.256677 8.592927 9.482831 7.861256 9.177182 10.134673 9.201736 7.859112 9.479245 8.549016 2.515089 5.025616 0.000000 5.510254 4.984100 6.022676 6.008391 9.563273 8.004294 7.434162 7.422476 10.288072 10.050217 10.283517 3.429710 3.932010 2.174537 3.446121 1.094990 2.181060 7.944629 7.638954 8.038561 8.021032 7.625896 10.151101 11.372881 10.118332 9.782914 11.154735 9.824724 10.129686 11.369074 10.126068 5.025930 2.523425 4.350638 0.000000 6.989606 5.741024 6.367724 6.371569 9.752018 8.184610 7.815307 7.817862 10.296186 10.588507 10.284629 3.905308 3.441445 3.440368 2.179172 2.178577 1.095715 7.783362 8.347687 8.248658 8.254458 8.349035 10.292194 11.371936 9.865568 10.469876 11.653373 10.501590 9.867714 11.366401 10.251989 4.351456 4.356595 2.510189 2.511074 0.000000 C13H19O2PS 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 0 251.17666099999985 AuxInfo=1/0/N:9,10,11,17,15,16,13,14,7,8,6,12,5,3,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,16.4,17.1/rA:36S1P4OOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s5;s3s6;s4s6;s5;s5;s5;s2;s12;s12;s13;s14;s15s16;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7944613 0.2041253 0.1815399 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= 11026 NPrTT= 53713 LenC2= 9695 LenP2D= 30084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.05D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1395.08823083401 -1395.15502536249 -0.066794528483 -1395.45798829640 -0.302962933913 -1395.46682607451 -0.008837778103 -1395.50317676359 -0.036350689082 -1395.50591250168 -0.002735738088 -1395.50643310995 -0.000520608267 -1395.50647456143 -0.000041451486 -1395.50648215265 -0.000007591221 -1395.50628342961 0.000198723042 -1395.50628349185 -0.000000062241 -1395.50628363843 -0.000000146578 -1395.50628383441 -0.000000195977 -1395.50628385222 -0.000000017810 -1395.50628385509 -0.000000002878 -1395.50628385518 -0.000000000081 -1395.50628385520 -0.000000000025 -1395.50628385521 -0.000000000009 -1395.50628386 18 1.389936556350e+03 -6.287854817084e+03 2.000784065939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238460. 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= 25200 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= 1.09D-14 1.00D-09 XBig12= 4.29D+02 8.94D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.62D+02 2.46D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 6.33D-01 1.30D-01. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 6.78D-04 3.30D-03. 69 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.65D-07 3.76D-05. 8 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.15D-11 2.58D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.42D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 511 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.301 -5.970 194.915 -0.336 -0.175 116.602 360.725 -8.858 435.842 -0.846 -0.345 204.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2397.400S 2018-04-18T18:38:28.000+02:00 -88.04874 -76.47626 -18.78517 -18.78497 -9.95397 -9.95385 -9.94089 -9.93074 -9.92886 -9.92755 -9.92640 -9.92415 -9.92359 -9.91775 -9.89182 -9.89169 -9.89040 -7.64951 -6.44811 -5.67557 -5.66235 -5.66203 -4.66486 -4.66481 -4.66244 -0.95613 -0.91345 -0.79742 -0.76523 -0.71854 -0.69420 -0.68695 -0.65666 -0.63351 -0.62517 -0.60821 -0.58716 -0.56369 -0.55304 -0.51200 -0.48727 -0.48162 -0.44715 -0.44286 -0.42789 -0.42095 -0.40927 -0.40785 -0.40140 -0.39197 -0.38575 -0.37886 -0.37131 -0.35961 -0.34679 -0.34396 -0.33940 -0.33865 -0.32700 -0.32667 -0.31997 -0.31212 -0.29537 -0.28975 -0.28362 -0.28328 -0.25132 -0.24535 -0.24367 -0.23130 -0.20468 -0.20002 -0.07839 -0.05390 -0.04714 -0.00140 0.00871 0.03829 0.07251 0.07929 0.07975 0.09016 0.09611 0.09779 0.10428 0.10886 0.10894 0.11831 0.12013 0.12350 0.13030 0.13537 0.14446 0.14846 0.15053 0.15954 0.16571 0.17150 0.18109 0.18956 0.19602 0.19974 0.20230 0.20940 0.21445 0.22831 0.24484 0.25938 0.26103 0.26171 0.26763 0.28116 0.28511 0.29060 0.29966 0.30150 0.32173 0.32500 0.32713 0.32991 0.33300 0.33574 0.34544 0.35894 0.36265 0.36891 0.37990 0.38325 0.38890 0.39178 0.39605 0.39915 0.39965 0.40593 0.40964 0.42920 0.43257 0.43597 0.44438 0.46934 0.47536 0.50052 0.50521 0.51339 0.51777 0.55306 0.56863 0.57436 0.58792 0.59753 0.59964 0.61023 0.61092 0.63695 0.65540 0.67454 0.71144 0.72455 0.74409 0.78108 0.80675 0.83969 0.87380 0.88726 0.89054 0.90385 0.90886 0.93873 0.94653 0.95079 0.96735 0.97217 0.97732 1.00256 1.00352 1.02299 1.03568 1.04655 1.05131 1.08735 1.09003 1.10807 1.11774 1.13147 1.15713 1.15953 1.19923 1.21627 1.23359 1.23703 1.24818 1.28796 1.30116 1.32147 1.32288 1.44127 1.46784 1.64134 1.72546 4.66873 4.68508 4.83299 5.14184 5.18231 5.23932 6.31461 7.31820 22.30509 22.44769 22.52087 22.53919 22.57178 22.58396 22.62153 22.63941 22.64167 22.65891 22.66151 22.67692 22.75590 41.47846 41.54247 166.69341 191.51053 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 P O O 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 -0.229118 0.642961 -0.440633 -0.439692 0.312313 -0.028370 -0.402165 -0.402311 -0.738057 -0.737939 -0.733755 0.020195 -0.261826 -0.329178 -0.215117 -0.208727 -0.218744 0.225288 0.231668 0.256638 0.253965 0.234319 0.216680 0.215752 0.216863 0.219049 0.213479 0.219908 0.216335 0.215530 0.214773 0.269119 0.282236 0.235843 0.237622 0.235096 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 S P O O C C C C C C C C C C C C C -0.229118 0.642961 -0.440633 -0.439692 0.312313 0.196917 0.086141 0.085973 -0.088763 -0.085503 -0.087117 0.020195 0.007293 -0.046941 0.020727 0.028895 0.016352 0.00000 -4.64973773e-01 -1.34387988e+00 -4.39764952e-03 2.42301061e+02 -5.97037627e+00 1.94915311e+02 -3.36293981e-01 -1.74514308e-01 1.16601744e+02 -8.3515 -0.0006 0.0011 0.0014 6.2650 10.9418 20.6987 28.8364 38.3871 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 20.5358 28.8330 38.3783 68.2348 98.3806 139.0165 141.4626 170.8369 204.6294 210.8669 242.8589 246.5129 258.4178 264.9654 282.6375 298.5999 325.2076 349.2072 359.4485 375.0451 394.9699 405.4585 425.4840 449.6007 487.1998 488.1858 527.3116 566.2416 609.3987 640.1091 683.9089 694.9529 713.3715 767.0636 769.1112 857.8059 866.0157 889.8573 911.4069 912.9748 923.6670 927.6738 935.5614 937.9716 952.5538 985.2410 986.9903 1005.8322 1011.1921 1018.4230 1021.5385 1080.6032 1097.1986 1108.4975 1120.9653 1176.3332 1185.7853 1191.0276 1205.4786 1226.5458 1241.0829 1263.8514 1296.8878 1314.5708 1319.0069 1351.1556 1364.5354 1376.6806 1378.8545 1384.7673 1405.2470 1428.8907 1452.4760 1461.7890 1465.8621 1466.3364 1467.4150 1471.0975 1486.3835 1489.9436 1499.6959 1589.2010 1596.9337 2970.7277 2973.3199 2975.6945 2982.1555 2985.4765 2997.7768 3064.2132 3067.1052 3067.6485 3072.4359 3075.8301 3078.1648 3106.3806 3109.6395 3131.3759 3138.0998 3150.8550 3164.0132 3174.5242 3.4406 3.0008 5.1081 4.8614 7.1671 3.2721 4.3857 2.4886 4.4296 1.6200 1.8114 1.9407 1.1634 2.4322 6.0744 2.1769 2.4383 5.2046 3.5799 2.2242 3.0978 5.2386 2.6596 4.5106 3.6020 2.4190 3.7812 7.6105 6.5108 9.1812 13.5626 1.9464 7.3647 1.6423 3.3175 1.2494 3.1561 1.8981 3.0534 2.1146 1.6907 2.6088 1.2299 1.3896 2.4044 1.3867 6.1809 1.3273 1.4478 1.5762 2.8568 1.6229 2.7875 2.8955 2.2156 1.0557 1.8022 1.1271 1.2285 2.3987 2.7631 1.2052 1.5091 1.3029 1.2365 1.2782 1.2782 1.2020 1.1962 8.8777 1.2034 2.1335 1.0728 1.0545 1.0951 1.0588 1.9715 1.0513 1.0504 1.0588 1.0576 6.1077 5.8788 1.0353 1.0364 1.0594 1.0521 1.0666 1.0716 1.0999 1.0995 1.1004 1.0988 1.0981 1.0988 1.0975 1.0989 1.0861 1.0896 1.0924 1.0969 1.1002 0.0009 0.0015 0.0044 0.0133 0.0409 0.0373 0.0517 0.0428 0.1093 0.0424 0.0629 0.0695 0.0458 0.1006 0.2859 0.1144 0.1519 0.3739 0.2725 0.1843 0.2847 0.5074 0.2837 0.5372 0.5037 0.3397 0.6195 1.4377 1.4246 2.2165 3.7376 0.5539 2.2082 0.5693 1.1562 0.5417 1.3946 0.8856 1.4944 1.0385 0.8498 1.3228 0.6343 0.7203 1.2854 0.7931 3.5475 0.7912 0.8722 0.9632 1.7565 1.1165 1.9771 2.0962 1.6403 0.8607 1.4930 0.9420 1.0518 2.1262 2.5075 1.1343 1.4954 1.3266 1.2674 1.3749 1.4022 1.3423 1.3400 10.0301 1.4002 2.5665 1.3335 1.3276 1.3864 1.3413 2.5012 1.3404 1.3673 1.3848 1.4015 9.0883 8.8331 5.3835 5.3982 5.5270 5.5128 5.6009 5.6738 6.0849 6.0938 6.1009 6.1114 6.1212 6.1340 6.2396 6.2610 6.2745 6.3222 6.3900 6.4697 6.5327 0.0007 0.1553 1.1865 0.9441 1.2251 1.4263 6.1107 0.2111 1.8089 0.1848 0.8665 0.8628 0.3368 4.6341 2.2787 2.4689 0.1262 10.6150 1.2448 3.5569 0.7387 4.9568 0.5061 13.2935 7.8224 5.5338 7.3432 75.7249 2.2907 90.7035 154.7083 62.7100 32.8057 37.8779 11.1827 0.4336 33.2883 5.0607 3.7126 36.7626 1.1239 133.8026 1.6719 1.6686 143.3247 0.5331 0.7244 0.0113 0.5153 14.8740 2.6602 5.6524 45.3598 1.4920 4.0405 0.0680 4.8795 8.0648 0.6316 7.7945 37.0341 0.3381 8.3305 5.2758 1.9163 0.5807 7.9815 22.0324 24.5578 1.6630 16.9159 23.6803 5.6991 0.3218 12.0092 0.8402 4.6156 0.1222 13.9242 9.0037 36.1997 0.5850 0.5131 27.8712 32.7011 1.1109 17.8259 13.6541 54.1430 1.4403 6.8657 6.0443 65.3305 103.7086 48.2662 20.1513 7.9253 0.9388 1.4817 10.6685 23.2845 18.5462 16 15 8 8 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 0.00 0.00 0.03 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 0.03 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.03 -0.01 0.00 0.03 -0.01 0.00 -0.09 -0.07 0.00 0.00 0.09 0.00 0.09 -0.07 0.00 0.00 0.01 0.00 0.00 0.22 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