Gaussian 09 GINC-KIMIK2024 CBGUSER 000079409 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:7,8,10,15,13,14,11,12,4,5,9,3,6,1,2/E:(1,2)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s6;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24675.inp" -scrdir="/scratch/" chk=000079409.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 000079409 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 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 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 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 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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 6 5 6 4 5 7 8 16 17 18 19 9 10 20 21 22 23 24 25 11 12 26 27 28 13 29 14 30 15 31 15 32 33 1.4269 1.4392 1.4269 1.439 1.5345 1.5344 1.5334 1.5405 1.0962 1.0959 1.0959 1.0964 1.5308 1.5369 1.0957 1.0957 1.0958 1.0952 1.0959 1.096 1.3914 1.3915 1.0961 1.097 1.0962 1.3949 1.0861 1.3949 1.0861 1.3947 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 7 1 1 1 3 3 16 2 2 2 3 3 18 1 1 1 2 2 9 3 3 3 20 20 21 3 3 3 23 23 24 6 6 11 6 6 6 26 26 27 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 6 5 7 8 7 8 8 3 16 17 16 17 17 3 18 19 18 19 19 2 9 10 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 11 12 12 26 27 28 27 28 28 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33 113.8007 113.8198 107.6892 110.0965 109.8506 110.1138 109.8611 109.2143 111.0412 109.3977 107.4357 111.2552 110.8105 106.7339 111.0707 107.4447 109.3744 110.8117 111.2399 106.7322 112.4875 113.3383 104.8245 113.3784 104.8217 107.0632 111.1399 111.1426 111.2311 107.8343 107.6612 107.6617 112.1406 110.9428 110.938 107.5071 107.4996 107.6081 119.7545 119.7509 120.4946 111.8421 110.2571 111.8362 106.9593 108.7531 106.956 119.7549 121.565 118.6763 119.7505 121.5676 118.6781 120.0002 120.0127 119.9869 119.9979 120.0139 119.9879 120.0018 120.0096 119.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 2 2 10 10 1 1 1 2 2 2 9 9 9 6 6 12 12 6 6 11 11 9 9 29 29 9 9 30 30 11 11 31 31 12 12 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 16 17 2 9 10 3 18 19 1 9 10 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 12 11 12 11 12 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 55.1165 -68.0621 176.4359 -53.036 77.2296 -166.3617 -55.031 -176.3754 68.132 52.9868 -77.2582 166.3144 -54.5012 67.6031 -173.8194 -174.5703 -52.466 66.1115 65.1204 -172.7753 -54.1977 54.4608 173.8102 -67.6236 174.519 -66.1317 52.4346 -65.1541 54.1952 172.7615 179.2417 -60.6527 59.2957 60.6503 -179.244 -59.2957 -60.0659 60.0397 179.9881 -59.1606 61.069 -179.3772 59.1265 179.356 -61.0902 179.9969 -59.7736 59.7802 -154.9137 25.1062 -25.0968 154.9232 90.0039 -89.9762 -59.5432 59.3317 178.1986 -178.1832 -59.3083 59.5586 61.1144 179.9893 -61.1439 -179.9814 -0.6955 -0.0015 179.2844 179.9878 0.7066 0.0079 -179.2733 0.0018 179.8292 -179.3048 0.5227 -0.0145 -179.8324 179.2874 -0.5305 -0.0084 179.9169 -179.8359 0.0894 0.0148 -179.9105 179.8327 -0.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7567 LenP2D= 25538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.40D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00278 0.00324 0.00360 0.00669 0.01234 0.01572 0.02080 0.02154 0.02156 0.02157 0.02162 0.02166 0.02180 0.02192 0.02343 0.03781 0.04400 0.04446 0.04837 0.05169 0.05406 0.05490 0.05499 0.05554 0.05636 0.05751 0.05865 0.06053 0.06882 0.08761 0.09198 0.10622 0.11224 0.11658 0.12209 0.12808 0.14857 0.14923 0.15436 0.15978 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16019 0.16201 0.16457 0.18262 0.20345 0.21999 0.22016 0.23678 0.23956 0.24961 0.28237 0.28380 0.28657 0.29305 0.29808 0.33145 0.34067 0.34094 0.34112 0.34125 0.34136 0.34143 0.34144 0.34157 0.34163 0.34186 0.34207 0.34276 0.34786 0.35264 0.35269 0.35276 0.35292 0.35446 0.38648 0.39183 0.39589 0.42268 0.42705 0.46480 0.46533 0.46980 0.49917 RFO step: Lambda=-1.76021032D-07. 1 2 0.00132055 0.00000056 0.00000026 0.00000007 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 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 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 2.79571 2.78656 2.79571 2.78653 2.93071 2.93071 2.92243 2.92210 2.10005 2.08504 2.08504 2.10005 2.91391 2.89139 2.09054 2.09054 2.09162 2.08355 2.09038 2.09038 2.67719 2.67719 2.08281 2.08265 2.08281 2.66993 2.07098 2.66993 2.07098 2.67291 2.07114 2.67291 2.07114 2.07097 1.97244 1.97242 1.85307 1.90652 1.93167 1.90652 1.93167 1.93254 1.94819 1.91901 1.82512 1.91836 1.94513 1.90587 1.94817 1.82512 1.91900 1.94514 1.91838 1.90589 1.93170 1.94405 1.84116 1.94403 1.84116 1.95674 1.93218 1.93219 1.95142 1.87646 1.88450 1.88450 1.93066 1.93184 1.93184 1.89141 1.89141 1.88530 2.09961 2.09962 2.08070 1.92036 1.90320 1.92037 1.90838 1.90308 1.90838 2.10156 2.07498 2.10665 2.10156 2.07498 2.10665 2.09746 2.09135 2.09437 2.09745 2.09135 2.09438 2.08757 2.09780 2.09781 1.00277 -1.13097 3.10812 -0.95293 1.21995 -2.93615 -1.00288 -3.10821 1.13087 0.95298 -1.21990 2.93621 -0.97582 1.15830 -3.00946 -3.02969 -0.89557 1.21985 1.12136 -3.02771 -0.91229 0.97586 3.00949 -1.15824 3.02974 -1.21982 0.89564 -1.12131 0.91232 3.02778 3.11200 -1.09198 1.01001 1.09204 -3.11193 -1.00994 -1.03957 1.03964 -3.14156 -1.02481 1.07187 -3.12150 1.02470 3.12139 -1.07199 3.14154 -1.04496 1.04485 -2.69709 0.53180 -0.53117 2.69773 1.52745 -1.52684 -1.07027 1.02272 3.11571 -3.11574 -1.02276 1.07023 1.04860 3.14159 -1.04861 -3.06774 0.07363 -0.01251 3.12887 3.06774 -0.07357 0.01250 -3.12881 0.00563 -3.13913 -3.13575 0.00268 -0.00562 3.13915 3.13569 -0.00273 0.00140 3.14014 -3.13702 0.00172 -0.00140 -3.14015 3.13700 -0.00174 0.00000 -0.00008 0.00000 -0.00007 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00002 0.00002 0.00004 -0.00003 0.00006 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00007 0.00002 -0.00006 0.00002 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00008 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00008 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00000 -0.00020 -0.00010 -0.00020 -0.00010 0.00017 0.00016 -0.00009 0.00004 0.00004 0.00000 0.00000 0.00004 0.00008 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00016 -0.00015 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00004 -0.00007 0.00005 0.00003 0.00005 -0.00004 -0.00001 0.00005 -0.00008 0.00003 0.00009 -0.00019 0.00009 -0.00018 0.00010 0.00013 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00006 0.00005 -0.00006 0.00004 -0.00002 0.00004 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00011 0.00010 -0.00040 -0.00070 -0.00060 -0.00001 -0.00008 -0.00009 0.00038 0.00070 0.00058 0.00020 0.00017 0.00019 0.00022 0.00018 0.00021 0.00022 0.00018 0.00021 -0.00021 -0.00020 -0.00018 -0.00023 -0.00022 -0.00020 -0.00023 -0.00022 -0.00020 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00019 -0.00036 0.00004 -0.00052 0.00013 -0.00043 0.00005 0.00010 0.00015 -0.00013 -0.00008 -0.00004 -0.00005 -0.00001 0.00004 -0.00021 -0.00013 0.00034 0.00042 0.00021 0.00010 -0.00033 -0.00044 -0.00013 -0.00006 -0.00021 -0.00014 0.00013 0.00005 0.00024 0.00016 -0.00008 0.00004 -0.00015 -0.00003 0.00008 -0.00004 0.00016 0.00003 0.00017 -0.00012 0.00018 -0.00010 -0.00030 -0.00031 0.00015 0.00003 0.00005 0.00005 0.00005 0.00004 -0.00012 0.00019 -0.00001 -0.00001 0.00004 0.00005 0.00004 0.00004 -0.00003 -0.00004 0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 0.00005 0.00019 0.00010 -0.00009 0.00010 -0.00009 -0.00018 -0.00003 -0.00009 0.00011 0.00021 -0.00004 -0.00018 0.00000 0.00011 -0.00009 -0.00003 0.00019 -0.00018 -0.00001 -0.00021 0.00020 -0.00016 0.00022 0.00001 -0.00010 -0.00010 0.00005 0.00012 0.00002 0.00002 0.00017 -0.00004 -0.00004 -0.00005 -0.00005 0.00000 0.00004 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0.00017 0.00018 0.00017 -0.00016 -0.00015 -0.00015 0.00000 0.00002 0.00001 -0.00006 -0.00005 -0.00007 0.00007 0.00009 0.00006 0.00001 0.00002 -0.00001 -0.00012 -0.00068 -0.00057 -0.00113 -0.00030 -0.00086 0.00027 0.00020 0.00013 -0.00008 -0.00015 -0.00022 0.00004 -0.00002 -0.00010 -0.00028 -0.00042 0.00028 0.00014 0.00029 0.00032 -0.00027 -0.00024 -0.00010 -0.00009 0.00004 0.00006 0.00009 0.00005 0.00006 0.00002 -0.00008 0.00015 -0.00010 0.00013 0.00009 -0.00014 0.00013 -0.00010 2.79568 2.78634 2.79569 2.78632 2.93057 2.93057 2.92250 2.92216 2.10013 2.08509 2.08509 2.10013 2.91386 2.89153 2.09054 2.09054 2.09165 2.08358 2.09042 2.09042 2.67716 2.67716 2.08283 2.08266 2.08283 2.66994 2.07100 2.66994 2.07100 2.67293 2.07116 2.67293 2.07116 2.07098 1.97231 1.97231 1.85326 1.90661 1.93159 1.90660 1.93159 1.93236 1.94821 1.91891 1.82518 1.91850 1.94515 1.90573 1.94821 1.82519 1.91890 1.94516 1.91849 1.90573 1.93177 1.94364 1.84145 1.94369 1.84147 1.95688 1.93210 1.93211 1.95145 1.87655 1.88451 1.88451 1.93077 1.93180 1.93181 1.89137 1.89137 1.88531 2.09965 2.09960 2.08073 1.92036 1.90314 1.92036 1.90835 1.90320 1.90836 2.10155 2.07512 2.10651 2.10156 2.07511 2.10651 2.09745 2.09133 2.09440 2.09744 2.09134 2.09440 2.08757 2.09780 2.09781 1.00272 -1.13113 3.10814 -0.95328 1.21891 -2.93707 -1.00272 -3.10814 1.13112 0.95328 -1.21889 2.93704 -0.97552 1.15858 -3.00927 -3.02964 -0.89555 1.21980 1.12162 -3.02746 -0.91212 0.97551 3.00927 -1.15856 3.02964 -1.21979 0.89557 -1.12163 0.91213 3.02748 3.11216 -1.09180 1.01018 1.09188 -3.11208 -1.01010 -1.03957 1.03965 -3.14155 -1.02487 1.07183 -3.12157 1.02478 3.12148 -1.07192 3.14154 -1.04494 1.04484 -2.69721 0.53112 -0.53174 2.69660 1.52715 -1.52770 -1.07000 1.02292 3.11584 -3.11583 -1.02291 1.07001 1.04864 3.14156 -1.04870 -3.06802 0.07322 -0.01223 3.12900 3.06802 -0.07326 0.01224 -3.12904 0.00552 -3.13922 -3.13571 0.00273 -0.00553 3.13920 3.13575 -0.00271 0.00132 3.14029 -3.13712 0.00186 -0.00132 -3.14029 3.13713 -0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000020 0.004815 0.001321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.554509e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 6 5 6 4 5 7 8 16 17 18 19 9 10 20 21 22 23 24 25 11 12 26 27 28 13 29 14 30 15 31 15 32 33 1.4794 1.4746 1.4794 1.4746 1.5509 1.5509 1.5465 1.5463 1.1113 1.1034 1.1034 1.1113 1.542 1.5301 1.1063 1.1063 1.1068 1.1026 1.1062 1.1062 1.4167 1.4167 1.1022 1.1021 1.1022 1.4129 1.0959 1.4129 1.0959 1.4144 1.096 1.4144 1.096 1.0959 -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 = 0.0001|-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 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 4 5 4 4 4 5 5 7 1 1 1 3 3 16 2 2 2 3 3 18 1 1 1 2 2 9 3 3 3 20 20 21 3 3 3 23 23 24 6 6 11 6 6 6 26 26 27 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 6 5 7 8 7 8 8 3 16 17 16 17 17 3 18 19 18 19 19 2 9 10 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 11 12 12 26 27 28 27 28 28 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33 113.0123 113.0113 106.1729 109.2358 110.6765 109.2355 110.6767 110.7261 111.6233 109.9514 104.5717 109.9137 111.448 109.1984 111.6217 104.5715 109.9505 111.4482 109.9151 109.1992 110.6782 111.3856 105.4909 111.3844 105.4905 112.1128 110.7057 110.7061 111.8079 107.513 107.9737 107.9738 110.6184 110.686 110.6863 108.3696 108.3696 108.0198 120.2985 120.2996 119.2154 110.0283 109.0453 110.0288 109.342 109.0383 109.342 120.4103 118.8877 120.702 120.4106 118.8874 120.702 120.1755 119.8256 119.9986 120.1751 119.8258 119.9989 119.6091 120.1951 120.1956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 2 2 10 10 1 1 1 2 2 2 9 9 9 6 6 12 12 6 6 11 11 9 9 29 29 9 9 30 30 11 11 31 31 12 12 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 16 17 2 9 10 3 18 19 1 9 10 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 12 11 12 11 12 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 57.4545 -64.7998 178.082 -54.5987 69.8978 -168.2291 -57.4606 -178.0874 64.7939 54.6018 -69.8953 168.2325 -55.9101 66.3658 -172.4296 -173.5884 -51.3125 69.8921 64.2491 -173.475 -52.2704 55.9128 172.4312 -66.362 173.5913 -69.8903 51.3165 -64.2463 52.2721 173.4789 178.3043 -62.5659 57.8693 62.5695 -178.3007 -57.8654 -59.5631 59.5667 -179.998 -58.7173 61.4138 -178.8487 58.7111 178.8423 -61.4203 179.9967 -59.8721 59.8654 -154.5318 30.4701 -30.4335 154.5684 87.5167 -87.4814 -61.3218 58.5975 178.517 -178.519 -58.5998 61.3198 60.0804 179.9997 -60.0807 -175.7687 4.2189 -0.7167 179.2709 175.7684 -4.2154 0.7164 -179.2674 0.3224 -179.8592 -179.665 0.1535 -0.3219 179.8603 179.6616 -0.1562 0.0801 179.9169 -179.738 0.0988 -0.0804 -179.9172 179.7371 -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 = 0.0001|-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 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 0 188.13789999999995 AuxInfo=1/0/N:7,8,10,15,13,14,11,12,4,5,9,3,6,1,2/E:(1,2)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s6;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392901 0.000000 2.441916 2.442274 0.000000 1.426886 2.822364 1.534496 0.000000 2.822231 1.426877 1.534419 2.477901 0.000000 1.439154 1.438974 2.859096 2.400954 2.401057 0.000000 3.780122 3.780470 1.533385 2.514542 2.514743 4.244395 0.000000 2.975518 2.976522 1.540468 2.516563 2.516663 3.520964 2.505809 0.000000 2.481958 2.482381 3.770090 3.121011 3.122121 1.530820 4.851164 4.799431 0.000000 2.359039 2.358854 4.130822 3.671696 3.671574 1.536900 5.615648 4.350285 2.467016 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13230 0.85938 0.93816 0.91538 1.21349 1.10837 1.12843 0.36141 0.26504 0.31317 1.13229 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AuxInfo=1/0/N:7,8,10,15,13,14,11,12,4,5,9,3,6,1,2/E:(1,2)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s6;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425774 0.000000 2.506962 2.506939 0.000000 1.479426 2.864355 1.550865 0.000000 2.864357 1.479425 1.550866 2.479966 0.000000 1.474584 1.474568 2.952700 2.463485 2.463455 0.000000 3.847536 3.847521 1.546485 2.525297 2.525294 4.327216 0.000000 3.039059 3.039005 1.546308 2.547500 2.547503 3.623528 2.544657 0.000000 2.492048 2.492018 3.737398 3.067751 3.067672 1.541973 4.767614 4.808910 0.000000 2.391791 2.391772 4.234437 3.744174 3.744156 1.530057 5.712625 4.487909 2.548526 0.000000 3.771314 2.879893 4.450564 4.162124 3.355794 2.566894 5.305747 5.581100 1.416707 3.373324 0.000000 2.880137 3.771418 4.451084 3.356408 4.162437 2.566909 5.306399 5.581529 1.416709 3.373023 2.444053 0.000000 4.922112 4.277321 5.595452 5.191982 4.570753 3.867799 6.227633 6.852942 2.455532 4.595570 1.412865 2.823470 0.000000 4.277521 4.922167 5.595870 4.571264 5.192189 3.867812 6.228194 6.853295 2.455538 4.595350 2.823478 1.412865 2.445045 0.000000 5.129721 5.129650 6.092131 5.365545 5.365403 4.380748 6.644497 7.412134 2.840964 5.103048 2.450681 2.450676 1.414441 1.414441 0.000000 2.132060 3.287760 2.194129 1.111297 2.763774 2.766875 2.695291 3.509374 2.763938 4.179763 3.760648 2.799136 4.554509 3.799175 4.574257 0.000000 2.056079 3.843765 2.207707 1.103357 3.464127 3.365209 2.868102 2.753325 4.018666 4.435978 5.202654 4.055244 6.174024 5.243253 6.195193 1.805213 0.000000 3.843787 2.056074 2.207710 3.464129 1.103356 3.365181 2.868085 2.753345 4.018560 4.435966 4.054579 5.202911 5.242644 6.174169 6.194968 3.805984 4.347958 0.000000 3.287697 2.132049 2.194151 2.763762 1.111299 2.766785 2.695341 3.509393 2.763775 4.179682 2.798313 3.760936 3.798486 4.554689 4.574028 2.582064 3.805986 1.805224 0.000000 4.684010 4.196570 2.196640 3.498518 2.795415 4.979294 1.106267 2.796549 5.481291 6.300436 5.823800 6.187542 6.766089 7.081725 7.344875 3.725151 3.875491 2.694590 3.044612 0.000000 4.196578 4.683992 2.196644 2.795394 3.498516 4.979292 1.106266 2.796583 5.481295 6.300440 6.186926 5.824481 7.081195 6.766695 7.344905 3.044505 2.694586 3.875495 3.725180 1.784434 0.000000 4.122029 4.122013 2.210991 2.773732 2.773695 4.460498 1.106836 3.520591 4.528925 5.952887 4.937024 4.937734 5.650646 5.651274 5.978813 2.476120 3.242305 3.242232 2.476133 1.790140 1.790140 0.000000 2.698189 2.698075 2.192593 2.788614 2.788569 3.179727 3.507403 1.102567 4.581192 3.711320 5.413478 5.413795 6.762674 6.762931 7.349894 3.831839 3.051520 3.051468 3.831801 3.809445 3.809499 4.373055 0.000000 3.451056 4.031354 2.196169 2.812981 3.514588 4.366247 2.798656 1.106181 5.515032 5.189079 6.426927 6.077490 7.645026 7.353585 8.056191 3.794571 2.566327 3.790717 4.361331 3.150756 2.594832 3.820335 1.791094 0.000000 4.031442 3.451084 2.196172 3.514588 2.813042 4.366303 2.798606 1.106181 5.515059 5.189152 6.077048 6.427366 7.353196 7.645381 8.056172 4.361309 3.790678 2.566417 3.794646 2.594740 3.150724 3.820283 1.791094 1.790063 0.000000 2.641137 3.365975 4.896573 4.082266 4.595241 2.170482 6.327187 5.201786 2.797752 1.102177 3.790354 3.158604 4.802191 4.320793 5.026124 4.418852 4.619341 5.398398 4.915306 7.037603 6.806235 6.498969 4.441229 5.749267 6.022297 0.000000 2.603146 2.603148 4.226736 3.923914 3.923931 2.157819 5.768963 4.087390 3.493424 1.102091 4.320620 4.320398 5.614424 5.614253 6.165357 4.606552 4.467451 4.467500 4.606515 6.276347 6.276345 6.203880 3.136267 4.740026 4.740121 1.798340 0.000000 3.365999 2.641112 4.896557 4.595268 4.082232 2.170490 6.327173 5.201745 2.797763 1.102178 3.159057 3.789976 4.321112 4.801881 5.026108 4.915417 5.398415 4.619293 4.418773 6.806212 7.037593 6.498960 4.441160 6.022198 5.749299 1.795027 1.798341 0.000000 4.104290 2.519063 4.424449 4.490105 3.070278 2.750587 5.318026 5.404152 2.169836 3.434604 1.095916 3.432123 2.185942 3.919323 3.447903 4.275694 5.577396 3.505335 2.665481 5.646556 6.293419 5.072113 5.206327 6.366143 5.725401 4.108973 4.225017 3.019006 0.000000 2.519493 4.104501 4.425405 3.071373 4.490725 2.750601 5.319219 5.404955 2.169832 3.434046 3.432118 1.095914 3.919313 2.185940 3.447898 2.666837 3.506530 5.577965 4.276304 6.294544 5.647826 5.073384 5.206919 5.726255 6.366949 3.018113 4.224585 4.108324 4.328229 0.000000 5.889844 4.913713 6.329081 6.110499 5.153267 4.741579 6.870717 7.574429 3.446220 5.399997 2.176633 3.919459 1.095999 3.439473 2.179913 5.482247 7.129151 5.649891 4.339193 7.279044 7.793712 6.258449 7.508141 8.430438 7.955532 5.692256 6.384596 4.959690 2.517534 5.015279 0.000000 4.913986 5.889953 6.329742 5.154000 6.110877 4.741594 6.871628 7.574997 3.446225 5.399657 3.919466 2.176634 3.439474 1.095999 2.179914 4.340136 5.650773 7.129475 5.482621 7.794587 7.280038 6.259464 7.508552 7.956173 8.431010 4.959183 6.384322 5.691787 5.015288 2.517535 4.347064 0.000000 6.195343 6.195264 7.095800 6.369740 6.369587 5.476444 7.530982 8.456978 3.936873 6.156256 3.444246 3.444246 2.181947 2.181952 1.095909 5.509721 7.159931 7.159681 5.509485 8.214029 8.214067 6.776908 8.430592 9.083653 9.083622 6.025538 7.230867 6.025515 4.355702 4.355704 2.513603 2.513613 0.000000 1.0725620 0.4142933 0.3868719 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7559 LenP2D= 25485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.435101723607 -655.541802931901 -0.106701208293 -655.736943131318 -0.195140199417 -655.737979073305 -0.001035941988 -655.742354222877 -0.004375149571 -655.742604545013 -0.000250322136 -655.742622313458 -0.000017768446 -655.742625464449 -0.000003150991 -655.742756548306 -0.000131083857 -655.742757199578 -0.000000651273 -655.742757178133 0.000000021446 -655.742757241228 -0.000000063096 -655.742757242852 -0.000000001624 -655.742757242961 -0.000000000109 -655.742757242977 -0.000000000016 -655.742757243016 -0.000000000040 -655.742757243 16 6.532680753764e+02 -3.648773407270e+03 1.279349010201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44610319e-02 -8.15190112e-01 -3.29678871e-04 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 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 -0.001512363 0.019848379 0.013083590 -0.001466702 0.019852678 -0.013096358 0.012209237 -0.002826795 0.000076028 0.006478478 -0.017923200 0.002143273 0.006324075 -0.018086690 -0.002185658 -0.020807431 0.032970941 0.000112306 -0.004027530 -0.001058647 -0.000048023 0.000313369 0.002940955 -0.000065817 0.027944738 -0.005036873 -0.000039741 0.005192504 0.008139602 -0.000056876 -0.003997000 -0.000479455 -0.013740146 -0.004030558 -0.000498725 0.013678214 -0.005533606 -0.001600804 -0.008566950 -0.005623423 -0.001640671 0.008357903 -0.012411058 -0.006938299 0.000226485 -0.006405135 -0.010337091 -0.002250178 0.003421462 0.003274259 0.004341840 0.003421457 0.003302210 -0.004343378 -0.006309504 -0.010283540 0.002219431 0.004118037 -0.000576009 -0.005165240 0.004118295 -0.000573682 0.005181035 -0.005216223 -0.005694121 -0.000007447 -0.003542041 0.004194936 0.000007890 0.003541315 -0.001724262 0.005714867 0.003526546 -0.001710288 -0.005666189 -0.003761058 -0.002706726 0.003538900 0.006215395 -0.000565954 0.000000572 -0.003721660 -0.002720855 -0.003479929 0.006784952 0.002459938 -0.003151090 0.006810617 0.002462828 0.003191339 -0.002971956 -0.001522556 -0.005835626 -0.002980487 -0.001533267 0.005837246 -0.006102741 -0.003408217 -0.000012270 0.032970941 0.007995720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.754599790266 -655.754608055399 -0.000008265133 -655.754607896338 0.000000159061 -655.754608146575 -0.000000250237 -655.754608152313 -0.000000005739 -655.754608152927 -0.000000000613 -655.754608152980 -0.000000000053 -655.754608152987 -0.000000000008 -655.754608153 8 6.523783305156e+02 -3.625001804885e+03 1.268093281941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.762347 -18.762344 -10.002064 -9.938464 -9.938462 -9.916127 -9.913161 -9.908132 -9.907820 -9.907669 -9.904486 -9.904462 -9.891135 -9.879820 -9.876391 -0.964293 -0.900560 -0.778179 -0.750345 -0.697801 -0.674512 -0.661418 -0.617219 -0.611160 -0.603777 -0.562855 -0.545407 -0.522860 -0.486021 -0.450921 -0.449540 -0.430046 -0.421286 -0.409524 -0.393708 -0.391363 -0.387440 -0.372527 -0.370918 -0.358752 -0.344656 -0.336687 -0.330635 -0.329347 -0.322474 -0.316364 -0.312225 -0.307303 -0.300132 -0.292520 -0.270368 -0.257732 -0.227273 -0.223370 -0.215579 -0.206627 -0.043619 -0.039329 0.058632 0.062297 0.080330 0.085135 0.099466 0.111636 0.122022 0.123646 0.126468 0.129585 0.134817 0.139395 0.143879 0.151055 0.152693 0.159326 0.164393 0.168970 0.171788 0.177671 0.183939 0.187346 0.202423 0.204571 0.212867 0.213289 0.218024 0.223082 0.226504 0.233139 0.256375 0.257022 0.261924 0.267689 0.287187 0.289264 0.293829 0.299588 0.315193 0.317898 0.338312 0.344850 0.347050 0.350763 0.362627 0.364563 0.375386 0.382433 0.394192 0.400879 0.404149 0.407664 0.417568 0.417748 0.418656 0.448699 0.455947 0.468478 0.472079 0.480997 0.486000 0.502339 0.531210 0.545313 0.564792 0.591609 0.596223 0.604558 0.615392 0.622617 0.647498 0.662659 0.695763 0.727870 0.740421 0.810347 0.851191 0.880756 0.885607 0.903246 0.920694 0.933834 0.939931 0.962379 0.996964 0.997807 1.004047 1.020072 1.038933 1.046535 1.071867 1.077378 1.100205 1.108822 1.119152 1.141827 1.143855 1.161439 1.178079 1.180924 1.189754 1.207120 1.213822 1.255505 1.276767 1.312554 1.328572 1.337683 1.372514 1.462503 1.511842 1.765340 1.825336 22.312563 22.467349 22.530238 22.558479 22.594594 22.603021 22.632511 22.641919 22.661614 22.679433 22.688586 22.689920 22.781688 41.572835 41.588348 29.116735 29.116744 15.961212 15.957715 15.957905 15.959334 15.954024 15.955993 15.955472 15.956392 15.953485 15.955557 15.956537 15.954302 15.956459 2.296349 2.683409 1.498229 1.431318 1.634376 1.611516 1.550492 1.336651 1.618281 1.516759 1.568190 1.467651 1.572161 1.184210 1.238200 1.604146 1.126361 1.364665 1.145904 1.189101 1.377648 1.233468 1.190272 1.356745 1.127261 1.156042 1.138855 1.292967 1.268094 1.134646 1.285586 1.364900 1.363605 1.368593 1.315707 1.898134 2.102464 1.138532 1.225038 2.197722 2.347051 1.451950 1.376982 1.766853 2.230727 1.280241 1.341163 1.306694 1.113293 1.289034 1.401362 1.177906 1.140233 1.290259 1.242218 1.361191 1.537450 1.312254 1.405549 1.024808 1.422670 1.670553 1.519789 1.717690 1.094637 1.142656 1.613406 1.424362 1.377218 1.546386 1.253881 1.368611 1.370929 1.351580 1.283507 1.138563 1.409201 1.347893 1.343511 1.476209 1.480527 1.605273 1.432704 1.907691 1.454844 1.551808 1.922916 1.887946 1.811724 1.881083 1.631705 1.659188 1.648695 1.590036 2.048152 2.325203 1.905967 2.519917 2.417522 1.427514 2.194220 2.174433 2.079835 2.060988 1.992730 1.931136 1.999753 2.205165 2.227316 1.818177 2.247159 2.340277 2.273214 2.383900 2.057367 1.948640 2.823724 2.435082 2.708472 2.679316 2.802861 2.885419 2.996782 2.945043 2.833981 2.982894 3.173762 3.027415 3.007118 2.894384 2.732696 3.040739 3.056596 2.723305 2.785365 2.715664 2.700609 2.657540 2.649413 2.629654 2.636877 2.673183 2.789643 2.699241 2.905865 2.931719 2.824292 2.688553 3.000634 3.116271 2.909624 2.842800 3.009584 2.929164 5.338442 5.406661 57.407871 57.409589 57.412553 57.406311 57.399697 57.400942 57.381309 57.398327 57.397131 57.402692 57.398033 57.379095 57.382968 105.840488 105.845046 6.523783305156D+02 PT1308.200S 2017-06-12T08:54:04.000+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 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 -0.235117 -0.235043 0.269658 -0.403581 -0.403457 0.178374 -0.739355 -0.711751 0.385624 -0.748406 -0.392467 -0.392258 -0.236496 -0.236629 -0.246434 0.208295 0.226574 0.226567 0.208112 0.219585 0.219597 0.216840 0.260350 0.207337 0.207296 0.233489 0.241268 0.233434 0.271012 0.271100 0.231635 0.231632 0.233217 0.00000 -9.91613 -9.91316 -9.90813 -9.90782 -9.90767 -9.90449 -9.90446 -9.89113 -9.87982 -9.87639 -0.96429 -0.90056 -0.77818 -0.75035 -0.69780 -0.67451 -0.66142 -0.61722 -0.61116 -0.60378 -0.56286 -0.54541 -0.52286 -0.48602 -0.45092 -0.44954 -0.43005 -0.42129 -0.40952 -0.39371 -0.39136 -0.38744 -0.37253 -0.37092 -0.35875 -0.34466 -0.33669 -0.33063 -0.32935 -0.32247 -0.31636 -0.31222 -0.30730 -0.30013 -0.29252 -0.27037 -0.25773 -0.22727 -0.22337 -0.21558 -0.20663 -0.04362 -0.03933 0.05863 0.06230 0.08033 0.08513 0.09947 0.11164 0.12202 0.12365 0.12647 0.12958 0.13482 0.13940 0.14388 0.15106 0.15269 0.15933 0.16439 0.16897 0.17179 0.17767 0.18394 0.18735 0.20242 0.20457 0.21287 0.21329 0.21802 0.22308 0.22650 0.23314 0.25637 0.25702 0.26192 0.26769 0.28719 0.28926 0.29383 0.29959 0.31519 0.31790 0.33831 0.34485 0.34705 0.35076 0.36263 0.36456 0.37539 0.38243 0.39419 0.40088 0.40415 0.40766 0.41757 0.41775 0.41866 0.44870 0.45595 0.46848 0.47208 0.48100 0.48600 0.50234 0.53121 0.54531 0.56479 0.59161 0.59622 0.60456 0.61539 0.62262 0.64750 0.66266 0.69576 0.72787 0.74042 0.81035 0.85119 0.88076 0.88561 0.90325 0.92069 0.93383 0.93993 0.96238 0.99696 0.99781 1.00405 1.02007 1.03893 1.04653 1.07187 1.07738 1.10020 1.10882 1.11915 1.14183 1.14386 1.16144 1.17808 1.18092 1.18975 1.20712 1.21382 1.25551 1.27677 1.31255 1.32857 1.33768 1.37251 1.46250 1.51184 1.76534 1.82534 22.31256 22.46735 22.53024 22.55848 22.59459 22.60302 22.63251 22.64192 22.66161 22.67943 22.68859 22.68992 22.78169 41.57284 41.58835 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76235 -18.76234 -10.00206 -9.93846 -9.93846 -9.91613 -9.91316 -9.90813 -9.90782 -9.90767 -9.90449 -9.90446 -9.89113 -9.87982 -9.87639 -0.96429 -0.90056 -0.77818 -0.75035 -0.69780 -0.67451 -0.66142 -0.61722 -0.61116 -0.60378 -0.56286 -0.54541 -0.52286 -0.48602 -0.45092 -0.44954 -0.43005 -0.42129 -0.40952 -0.39371 -0.39136 -0.38744 -0.37253 -0.37092 -0.35875 -0.34466 -0.33669 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5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85929 0.94459 0.92848 1.20741 1.07618 1.12214 0.38104 0.27709 0.32682 1.13241 0.85929 0.94458 0.92848 1.20738 1.07622 1.12214 0.38101 0.27720 0.32672 1.17436 0.81405 0.72860 0.45327 0.85653 0.86300 0.85568 -0.01381 -0.01850 0.00898 1.17443 0.81403 0.74061 0.65135 0.90270 0.74789 0.92996 0.14653 0.09698 0.17902 1.17443 0.81403 0.74061 0.65136 0.90271 0.74791 0.92993 0.14655 0.09701 0.17900 1.17462 0.81373 0.75458 0.51052 0.81060 0.93367 0.68968 0.04623 0.05424 0.04339 1.17425 0.81428 0.72259 0.71567 0.91589 0.86887 0.92069 0.22617 0.13860 0.23101 1.17425 0.81428 0.72409 0.70131 0.87650 0.91579 0.91453 0.16491 0.20206 0.21230 1.17439 0.81391 0.75398 0.42150 0.86284 0.79986 0.92499 -0.04424 0.13751 -0.21077 1.17421 0.81418 0.72887 0.69285 0.94219 0.84560 0.93726 0.22833 0.13090 0.23060 1.17438 0.81403 0.75093 0.55904 0.88379 0.79372 0.93710 0.07543 0.20075 0.18906 1.17438 0.81403 0.75093 0.55905 0.88377 0.79371 0.93712 0.07539 0.20072 0.18914 1.17442 0.81414 0.75466 0.52907 0.88018 0.79230 0.93164 0.07181 0.19991 0.08439 1.17442 0.81414 0.75466 0.52906 0.88018 0.79231 0.93162 0.07190 0.19996 0.08425 1.17443 0.81417 0.75563 0.53661 0.89394 0.79655 0.91061 0.16830 0.22003 -0.03047 0.51359 0.28015 0.51630 0.26189 0.51630 0.26189 0.51359 0.28013 0.50942 0.27279 0.50942 0.27278 0.51012 0.27582 0.50796 0.23512 0.51085 0.28630 0.51085 0.28630 0.50841 0.26333 0.50752 0.25003 0.50840 0.26332 0.51270 0.22204 0.51271 0.22206 0.51610 0.25737 0.51610 0.25737 0.51590 0.25545 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 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 -0.255441 -0.255442 0.277833 -0.383504 -0.383546 0.168744 -0.728022 -0.700014 0.366035 -0.724991 -0.378228 -0.378249 -0.232516 -0.232503 -0.239781 0.206261 0.221806 0.221810 0.206284 0.217796 0.217797 0.214056 0.256927 0.202854 0.202852 0.228264 0.242455 0.228271 0.265254 0.265232 0.226526 0.226526 0.228653 0.00000 -4.74918464e-02 -8.57921713e-01 -5.11948457e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1207 -2.1806 -0.0013 2.1840 -84.6103 -91.6793 -87.9750 -1.4182 -0.0020 0.0000 3.4779 -3.5911 0.1132 -1.4182 -0.0020 0.0000 -37.2122 12.7742 -0.0348 -11.1557 -24.4297 -0.0107 -17.6645 -9.4139 0.0105 -0.0033 -2852.9682 -895.2060 -581.0998 77.5840 -0.0644 4.1335 -0.1022 -0.0816 -0.1433 -641.7056 -538.2877 -261.7645 -0.0541 -0.0079 -4.0341 0 -655.7546082 5.142E-9 3.07E-5 2.5857398,-2.6699045,0.0841648,-1.0544329,-0.0014654,0.0000362 C01 [X(C13H18O2)] -0.0474918 -0.8579217 -0.0005119 @ -0.000075091 -0.000026195 -0.000044953 -0.000070446 -0.000027870 0.000041558 -0.000105427 -0.000010958 -0.000000564 0.000046086 0.000022637 -0.000061758 0.000052463 0.000022918 0.000062776 0.000157620 0.000070203 0.000001184 0.000029120 -0.000028763 0.000000170 0.000004864 -0.000003123 -0.000000324 0.000013765 -0.000013428 -0.000002955 -0.000038251 0.000066101 0.000001865 0.000037569 -0.000009141 0.000016160 0.000042342 -0.000000951 -0.000018023 -0.000000340 0.000006091 -0.000015830 0.000000770 0.000007261 0.000017250 -0.000021380 0.000015592 -0.000001122 -0.000041620 -0.000021466 0.000016974 0.000001094 -0.000009367 0.000022431 0.000001954 -0.000010433 -0.000023101 -0.000037351 -0.000021869 -0.000015221 -0.000006882 0.000001075 -0.000009954 -0.000006944 0.000000988 0.000010217 -0.000015455 -0.000013017 0.000000038 0.000006430 0.000007819 -0.000000165 0.000006731 -0.000012628 0.000017294 0.000006983 -0.000012217 -0.000017365 0.000007654 -0.000000319 0.000011511 0.000011444 -0.000008156 0.000000123 0.000007896 -0.000001909 -0.000011048 -0.000003976 -0.000001140 -0.000019440 0.000000554 -0.000006658 0.000021888 -0.000002989 0.000009769 -0.000011848 -0.000002832 0.000009594 0.000011898 -0.000006355 -0.000000439 0.000000334 188.13789999999995 AuxInfo=1/0/N:7,8,10,15,13,14,11,12,4,5,9,3,6,1,2/E:(1,2)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s6;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000079409 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:7,8,10,15,13,14,11,12,4,5,9,3,6,1,2/E:(1,2)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s6;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6811.inp" -scrdir="/scratch/" chk=000079409-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 000079409 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 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 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 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 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| 0.000152 0.000030 0.005140 0.001928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.521752e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.7755364492 186 432 186 56 56 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 33 33 33 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 0 188.13789999999995 AuxInfo=1/0/N:7,8,10,15,13,14,11,12,4,5,9,3,6,1,2/E:(1,2)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s6;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425773 0.000000 2.506962 2.506939 0.000000 1.479427 2.864355 1.550865 0.000000 2.864357 1.479425 1.550866 2.479966 0.000000 1.474584 1.474568 2.952701 2.463485 2.463456 0.000000 3.847536 3.847520 1.546485 2.525297 2.525294 4.327217 0.000000 3.039058 3.039004 1.546308 2.547500 2.547503 3.623528 2.544657 0.000000 2.492048 2.492018 3.737399 3.067752 3.067673 1.541973 4.767615 4.808910 0.000000 2.391791 2.391772 4.234438 3.744175 3.744156 1.530056 5.712625 4.487909 2.548526 0.000000 3.771314 2.879893 4.450564 4.162125 3.355795 2.566895 5.305747 5.581100 1.416707 3.373324 0.000000 2.880137 3.771419 4.451084 3.356408 4.162438 2.566909 5.306399 5.581529 1.416709 3.373023 2.444053 0.000000 4.922112 4.277321 5.595452 5.191982 4.570754 3.867800 6.227634 6.852942 2.455532 4.595570 1.412865 2.823471 0.000000 4.277521 4.922167 5.595871 4.571265 5.192190 3.867813 6.228195 6.853295 2.455538 4.595350 2.823479 1.412866 2.445045 0.000000 5.129721 5.129649 6.092131 5.365545 5.365404 4.380749 6.644497 7.412134 2.840964 5.103048 2.450682 2.450677 1.414442 1.414440 0.000000 2.132060 3.287760 2.194130 1.111297 2.763774 2.766875 2.695291 3.509374 2.763939 4.179764 3.760649 2.799136 4.554510 3.799175 4.574257 0.000000 2.056079 3.843765 2.207707 1.103356 3.464127 3.365209 2.868102 2.753325 4.018666 4.435978 5.202654 4.055244 6.174024 5.243253 6.195192 1.805214 0.000000 3.843787 2.056074 2.207711 3.464130 1.103356 3.365182 2.868086 2.753345 4.018560 4.435967 4.054579 5.202912 5.242645 6.174169 6.194968 3.805984 4.347959 0.000000 3.287696 2.132048 2.194152 2.763762 1.111299 2.766785 2.695342 3.509394 2.763775 4.179682 2.798313 3.760936 3.798486 4.554688 4.574027 2.582063 3.805985 1.805224 0.000000 4.684010 4.196569 2.196640 3.498518 2.795414 4.979294 1.106267 2.796550 5.481291 6.300436 5.823800 6.187542 6.766089 7.081726 7.344874 3.725151 3.875491 2.694590 3.044612 0.000000 4.196578 4.683991 2.196644 2.795394 3.498516 4.979292 1.106266 2.796584 5.481295 6.300440 6.186926 5.824481 7.081196 6.766695 7.344904 3.044505 2.694586 3.875496 3.725180 1.784434 0.000000 4.122029 4.122013 2.210991 2.773732 2.773695 4.460498 1.106836 3.520591 4.528926 5.952887 4.937024 4.937735 5.650647 5.651274 5.978813 2.476120 3.242304 3.242233 2.476133 1.790140 1.790139 0.000000 2.698188 2.698075 2.192592 2.788614 2.788568 3.179727 3.507403 1.102567 4.581192 3.711320 5.413478 5.413795 6.762674 6.762931 7.349894 3.831840 3.051520 3.051468 3.831801 3.809444 3.809499 4.373054 0.000000 3.451056 4.031354 2.196169 2.812981 3.514588 4.366247 2.798656 1.106182 5.515032 5.189080 6.426927 6.077491 7.645027 7.353586 8.056191 3.794571 2.566327 3.790717 4.361331 3.150757 2.594833 3.820334 1.791094 0.000000 4.031442 3.451084 2.196172 3.514588 2.813041 4.366303 2.798606 1.106181 5.515059 5.189152 6.077048 6.427366 7.353196 7.645381 8.056172 4.361310 3.790678 2.566417 3.794647 2.594740 3.150725 3.820283 1.791094 1.790063 0.000000 2.641137 3.365975 4.896573 4.082266 4.595241 2.170481 6.327187 5.201785 2.797752 1.102176 3.790354 3.158603 4.802191 4.320793 5.026125 4.418852 4.619341 5.398398 4.915306 7.037602 6.806234 6.498969 4.441228 5.749267 6.022297 0.000000 2.603146 2.603148 4.226736 3.923914 3.923931 2.157818 5.768962 4.087390 3.493424 1.102091 4.320620 4.320398 5.614424 5.614254 6.165357 4.606552 4.467451 4.467499 4.606514 6.276346 6.276344 6.203880 3.136267 4.740026 4.740121 1.798340 0.000000 3.365999 2.641112 4.896558 4.595269 4.082233 2.170490 6.327174 5.201745 2.797764 1.102178 3.159057 3.789976 4.321112 4.801882 5.026109 4.915418 5.398416 4.619294 4.418773 6.806213 7.037594 6.498961 4.441160 6.022199 5.749300 1.795027 1.798341 0.000000 4.104290 2.519063 4.424450 4.490105 3.070279 2.750587 5.318026 5.404152 2.169835 3.434603 1.095915 3.432123 2.185942 3.919323 3.447903 4.275693 5.577396 3.505335 2.665480 5.646555 6.293419 5.072113 5.206326 6.366143 5.725401 4.108972 4.225017 3.019006 0.000000 2.519493 4.104502 4.425405 3.071373 4.490726 2.750601 5.319220 5.404955 2.169833 3.434046 3.432118 1.095914 3.919314 2.185941 3.447898 2.666837 3.506530 5.577966 4.276304 6.294545 5.647826 5.073385 5.206918 5.726255 6.366949 3.018113 4.224585 4.108324 4.328229 0.000000 5.889845 4.913713 6.329082 6.110500 5.153268 4.741580 6.870718 7.574429 3.446220 5.399997 2.176633 3.919460 1.095999 3.439473 2.179913 5.482247 7.129152 5.649892 4.339193 7.279044 7.793713 6.258450 7.508141 8.430438 7.955532 5.692256 6.384596 4.959690 2.517534 5.015280 0.000000 4.913985 5.889953 6.329742 5.153999 6.110878 4.741594 6.871628 7.574997 3.446225 5.399656 3.919467 2.176634 3.439475 1.095998 2.179914 4.340135 5.650773 7.129475 5.482621 7.794586 7.280038 6.259464 7.508551 7.956172 8.431010 4.959183 6.384322 5.691787 5.015288 2.517535 4.347064 0.000000 6.195343 6.195263 7.095800 6.369740 6.369587 5.476444 7.530982 8.456977 3.936872 6.156256 3.444246 3.444246 2.181947 2.181952 1.095909 5.509720 7.159931 7.159681 5.509485 8.214028 8.214066 6.776908 8.430591 9.083653 9.083622 6.025538 7.230867 6.025515 4.355702 4.355704 2.513603 2.513614 0.000000 C13H18O2 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 0 188.13789999999995 AuxInfo=1/0/N:7,8,10,15,13,14,11,12,4,5,9,3,6,1,2/E:(1,2)(5,6)(7,8)(9,10)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s6;s9;s9;s11;s12;s13s14;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0725619 0.4142933 0.3868718 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= 8001 NPrTT= 40272 LenC2= 7559 LenP2D= 25485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.468187091859 -655.563757644653 -0.095570552795 -655.744779243722 -0.181021599069 -655.747958753799 -0.003179510077 -655.753993162359 -0.006034408560 -655.754378198122 -0.000385035763 -655.754402411204 -0.000024213082 -655.754406533479 -0.000004122275 -655.754605926667 -0.000199393188 -655.754606570630 -0.000000643963 -655.754606546377 0.000000024253 -655.754606611936 -0.000000065559 -655.754606613524 -0.000000001588 -655.754606613649 -0.000000000125 -655.754606613691 -0.000000000042 -655.754606613699 -0.000000000007 -655.754606614 16 6.523783390668e+02 -3.625001725796e+03 1.268093243666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511292. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 2.11D+02 7.82D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 4.25D+01 1.29D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 1.78D-01 5.45D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 2.86D-05 8.13D-04. 52 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 7.71D-09 1.15D-05. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 4.58D-13 7.19D-08. 1 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 3.01D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.670 14.146 119.379 -0.010 0.015 132.746 254.257 42.681 194.888 -0.029 0.054 269.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2094.199S 2017-06-12T09:03:11.000+02:00 -18.76235 -18.76234 -10.00206 -9.93846 -9.93846 -9.91613 -9.91316 -9.90813 -9.90782 -9.90767 -9.90449 -9.90446 -9.89113 -9.87982 -9.87639 -0.96429 -0.90056 -0.77818 -0.75035 -0.69780 -0.67451 -0.66142 -0.61722 -0.61116 -0.60378 -0.56285 -0.54541 -0.52286 -0.48602 -0.45092 -0.44954 -0.43005 -0.42129 -0.40952 -0.39371 -0.39136 -0.38744 -0.37253 -0.37092 -0.35875 -0.34466 -0.33669 -0.33063 -0.32935 -0.32247 -0.31636 -0.31222 -0.30730 -0.30013 -0.29252 -0.27037 -0.25773 -0.22727 -0.22337 -0.21558 -0.20663 -0.04362 -0.03933 0.05863 0.06230 0.08033 0.08514 0.09947 0.11164 0.12202 0.12365 0.12647 0.12958 0.13482 0.13940 0.14388 0.15106 0.15269 0.15933 0.16439 0.16897 0.17179 0.17767 0.18394 0.18735 0.20242 0.20457 0.21287 0.21329 0.21802 0.22308 0.22650 0.23314 0.25638 0.25702 0.26192 0.26769 0.28719 0.28926 0.29383 0.29959 0.31519 0.31790 0.33831 0.34485 0.34705 0.35076 0.36263 0.36456 0.37539 0.38243 0.39419 0.40088 0.40415 0.40767 0.41757 0.41775 0.41866 0.44870 0.45595 0.46848 0.47208 0.48100 0.48600 0.50234 0.53121 0.54531 0.56479 0.59161 0.59622 0.60456 0.61539 0.62262 0.64750 0.66266 0.69576 0.72787 0.74042 0.81035 0.85119 0.88076 0.88561 0.90325 0.92069 0.93383 0.93993 0.96238 0.99696 0.99781 1.00405 1.02007 1.03893 1.04653 1.07187 1.07738 1.10021 1.10882 1.11915 1.14183 1.14385 1.16144 1.17808 1.18092 1.18975 1.20712 1.21382 1.25551 1.27677 1.31255 1.32857 1.33768 1.37251 1.46250 1.51184 1.76534 1.82534 22.31256 22.46735 22.53024 22.55848 22.59459 22.60302 22.63251 22.64192 22.66161 22.67943 22.68859 22.68992 22.78169 41.57284 41.58835 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 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 -0.255444 -0.255445 0.277835 -0.383502 -0.383547 0.168754 -0.728025 -0.700018 0.366045 -0.724994 -0.378230 -0.378252 -0.232518 -0.232504 -0.239782 0.206259 0.221806 0.221811 0.206283 0.217796 0.217798 0.214057 0.256928 0.202855 0.202854 0.228264 0.242454 0.228271 0.265254 0.265232 0.226526 0.226526 0.228653 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 O O C C C C C C C C C C C C C -0.255444 -0.255445 0.277835 0.044564 0.044547 0.168754 -0.078374 -0.037381 0.366045 -0.026005 -0.112976 -0.113020 -0.005992 -0.005978 -0.011129 0.00000 -4.63580137e-02 -8.57979726e-01 2.55398024e-04 1.64669586e+02 1.41460207e+01 1.19378835e+02 -9.64504655e-03 1.50933827e-02 1.32746259e+02 -0.0011 -0.0006 -0.0005 3.0358 3.3524 11.5772 58.8323 61.0418 112.6255 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.5339 61.0057 112.6124 128.2896 167.5068 187.7925 200.8398 206.6228 225.9045 266.6220 270.6357 291.7936 328.4302 352.1983 402.0844 403.5941 413.1542 447.1122 473.6448 487.1904 538.3499 572.2153 616.0063 644.7134 686.5296 713.9718 768.9434 776.0762 799.4729 840.1605 868.9650 900.6807 920.8559 939.4200 940.2312 940.7885 952.1385 987.9172 989.9883 994.2430 1001.2017 1017.9187 1024.5810 1040.7814 1068.7427 1078.8432 1113.3018 1149.4868 1170.3217 1180.2067 1185.8611 1204.2384 1209.4352 1245.2563 1275.2899 1308.5107 1312.6881 1329.8545 1355.0374 1373.6976 1379.6818 1383.7751 1394.2685 1433.2987 1453.9767 1454.2403 1455.9142 1458.4341 1464.5491 1474.3612 1476.8575 1478.5310 1485.6547 1591.1486 1610.1589 2951.5057 2957.0900 2967.7024 2978.8519 3009.3441 3061.1611 3062.4396 3064.6724 3070.5585 3071.7369 3100.5733 3117.7796 3118.6291 3121.7769 3129.9514 3142.6541 3150.2607 3163.2380 3.6412 3.9870 2.8869 3.3455 1.0276 1.0242 1.1354 3.9104 3.0935 2.3397 2.9351 3.2500 2.5403 6.4475 2.2470 1.8846 2.5726 3.3069 4.6781 5.6580 3.4308 5.0397 6.4144 4.3000 5.9820 1.7830 2.2318 2.6780 2.8275 2.8631 1.2515 2.0072 2.1252 1.3858 1.3854 1.3417 6.7058 3.7037 5.7754 1.3619 1.3168 1.4373 2.3169 2.3818 1.5851 1.8722 1.7633 3.0411 1.0527 1.1366 2.6692 1.9904 1.3510 4.0481 2.1801 1.3358 1.7859 1.2152 1.3261 1.2204 8.8797 1.2376 1.2070 2.1948 1.0728 1.0764 1.0659 1.0533 1.0483 1.0858 2.0526 1.0814 1.0614 6.3622 6.1001 1.0649 1.0632 1.0370 1.0374 1.0346 1.0991 1.0989 1.0995 1.0992 1.0980 1.0981 1.1004 1.1009 1.0845 1.0877 1.0920 1.0959 1.1014 0.0074 0.0087 0.0216 0.0324 0.0170 0.0213 0.0270 0.0984 0.0930 0.0980 0.1267 0.1630 0.1614 0.4712 0.2140 0.1809 0.2587 0.3895 0.6183 0.7912 0.5858 0.9722 1.4341 1.0531 1.6612 0.5355 0.7775 0.9503 1.0648 1.1907 0.5568 0.9594 1.0618 0.7205 0.7216 0.6997 3.5818 2.1298 3.3350 0.7932 0.7777 0.8775 1.4330 1.5201 1.0667 1.2839 1.2876 2.3675 0.8495 0.9328 2.2116 1.7007 1.1643 3.6985 2.0891 1.3476 1.8131 1.2662 1.4346 1.3568 9.9588 1.3963 1.3824 2.6565 1.3362 1.3412 1.3312 1.3200 1.3248 1.3906 2.6378 1.3928 1.3802 9.4903 9.3180 5.4658 5.4774 5.3809 5.4238 5.5206 6.0684 6.0722 6.0842 6.1059 6.1042 6.2198 6.3021 6.3085 6.2268 6.2782 6.3540 6.4082 6.4930 0.0174 0.6671 0.0469 0.2040 0.0497 0.0856 0.0266 4.3503 0.0026 0.5989 0.5347 5.2110 0.8318 13.2036 0.4020 3.4041 0.2819 2.8242 1.0571 3.7743 5.9893 10.3502 0.0750 9.7057 5.3291 59.4039 31.7605 11.3287 29.9352 20.0445 0.2100 18.0296 4.4818 5.2251 3.1145 5.6322 9.2797 71.9807 2.4003 0.0140 6.2592 1.0616 13.5050 86.4690 19.9872 23.0964 11.6363 111.6956 0.0000 9.6593 6.8985 31.7357 1.5118 48.4538 0.3590 1.9327 2.2847 0.1252 2.7664 18.9165 0.2182 35.3241 15.8045 11.8940 0.8444 11.8843 1.4687 5.2827 0.2990 13.4730 11.8823 7.6511 23.5178 0.1745 0.7598 19.8775 58.4187 51.8223 33.4564 11.4175 13.5688 1.8678 0.0025 63.0889 90.8190 19.5538 12.3098 25.0374 0.2905 4.9064 13.0226 27.4495 23.8430 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 0.00 0.05 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.04 0.02 0.06 0.04 -0.02 -0.06 0.04 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.10 0.19 -0.01 0.10 -0.19 -0.01 -0.11 0.20 -0.02 0.11 -0.20 -0.02 0.00 0.00 -0.02 0.04 0.05 0.10 0.05 0.13 0.03 -0.05 -0.13 0.03 -0.04 -0.05 0.10 -0.01 -0.05 0.12 0.01 0.05 0.12 0.00 0.00 0.18 0.00 0.00 -0.09 0.02 0.05 -0.04 -0.02 -0.05 -0.04 -0.01 0.04 -0.10 0.00 0.00 -0.10 0.01 -0.04 -0.10 -0.17 0.32 -0.01 0.17 -0.32 -0.01 -0.19 0.35 -0.02 0.19 -0.35 -0.02 0.00 0.00 -0.02 -0.01 -0.10 0.01 -0.01 -0.10 -0.01 0.09 0.02 0.00 0.06 -0.06 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