Gaussian 09 GINC-KIMIK2073 CBGUSER 000141557 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:7,13,12,2,11,10,4,3,1,9,8,6,5/CRV:5.3,6.3,10.3,11.3,12.3,13.3/rA:31CCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s8;s9s10;s8;s9;s1;s2;s2;s3;s3;s4;s4;s7;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20044.inp" -scrdir="/scratch/" chk=000141557.chk nprocshared=4 mem=3GB #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 000141557 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 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 2 3 7 14 4 15 16 5 17 18 6 19 20 6 8 9 21 22 23 10 12 11 13 11 24 25 26 27 28 29 30 31 1.5314 1.5361 1.5272 1.0988 1.528 1.0982 1.0964 1.5091 1.0964 1.0979 1.5075 1.0958 1.0972 1.4065 1.4033 1.4034 1.0954 1.095 1.095 1.3944 1.4962 1.3943 1.4961 1.3916 1.0869 1.0868 1.0947 1.0957 1.095 1.0958 1.0949 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 4 4 15 1 1 1 5 5 17 2 2 2 6 6 19 3 3 6 4 4 5 1 1 1 21 21 22 5 5 10 6 6 11 8 8 11 9 9 10 8 8 8 26 26 27 9 9 9 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 7 14 7 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 6 8 8 5 9 9 21 22 23 22 23 23 10 12 12 11 13 13 11 24 24 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 109.7306 110.9753 108.5356 110.6372 108.8725 108.0235 110.5362 109.7818 110.6491 109.6923 109.2104 106.8973 113.4163 107.5242 109.7155 110.3663 107.8972 107.7876 113.3354 107.4019 109.0329 110.7719 108.2596 107.8986 121.5589 118.9983 119.3841 121.5222 119.0234 119.3968 111.3845 110.7205 110.7532 107.9607 108.0509 107.8361 120.6476 121.5583 117.7926 120.6376 121.5535 117.8079 119.9548 121.0629 118.9822 119.9589 121.059 118.982 110.408 111.8373 110.8744 107.3435 109.5529 106.6871 111.8414 110.8644 110.4036 106.6915 107.3535 109.5496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 7 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 3 3 3 14 14 14 1 1 1 15 15 15 16 16 16 1 1 17 17 18 18 2 2 19 19 20 20 3 3 8 8 3 3 6 6 4 4 5 5 5 5 12 12 5 5 5 10 10 10 6 6 13 13 6 6 6 11 11 11 8 8 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 11 11 11 11 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 21 22 23 21 22 23 21 22 23 6 19 20 6 19 20 6 19 20 6 8 6 8 6 8 5 9 5 9 5 9 4 9 4 9 10 12 10 12 11 13 11 13 11 24 11 24 26 27 28 26 27 28 10 25 10 25 29 30 31 29 30 31 9 25 9 25 62.4909 -58.6493 -176.4005 -174.9274 63.9324 -53.8188 -56.3704 -177.5106 64.7383 -47.2956 -169.6031 73.4309 -170.0776 67.6149 -49.351 71.3578 -50.9497 -167.9156 -60.1977 59.9475 179.5211 61.8572 -177.9976 -58.424 -179.0635 -58.9183 60.6553 -47.4911 -170.1732 73.1587 73.7022 -48.9799 -165.648 -169.4499 67.868 -48.8001 18.7122 -164.0909 139.4283 -43.3748 -103.0353 74.1616 18.4172 -164.3613 139.2138 -43.5648 -102.6692 74.5523 -3.8578 178.9308 178.9558 1.7445 -178.5188 1.0252 -1.26 178.2841 -178.5479 1.0759 -1.2664 178.3574 0.2637 -179.761 -179.2971 0.6782 68.5048 -172.0399 -53.1002 -111.9386 7.5166 126.4564 0.27 -179.7361 -179.3676 0.6264 -172.1008 -53.1595 68.4316 7.5332 126.4746 -111.9343 0.238 -179.7562 -179.7379 0.268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6274 LenP2D= 21466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.61D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00424 0.00548 0.00650 0.00817 0.01120 0.01311 0.01528 0.01543 0.01808 0.02095 0.02163 0.02176 0.02192 0.02673 0.03069 0.03859 0.04026 0.04543 0.04994 0.05159 0.05485 0.05566 0.05753 0.06048 0.06936 0.07126 0.07157 0.07196 0.07965 0.08072 0.09522 0.09793 0.10022 0.11622 0.14472 0.15764 0.15929 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16029 0.16086 0.16732 0.17858 0.19689 0.22480 0.24266 0.24634 0.25001 0.25010 0.25120 0.28073 0.28414 0.28843 0.29967 0.31164 0.31513 0.32787 0.33151 0.33833 0.33887 0.33939 0.33974 0.34072 0.34113 0.34153 0.34154 0.34193 0.34205 0.34244 0.34249 0.34259 0.34281 0.34423 0.35085 0.35180 0.36212 0.40184 0.42112 0.43750 0.45950 0.46758 0.48094 RFO step: Lambda=-6.94684541D-08. 1 2 3 0.00131807 0.00000205 0.00000000 0.00000200 0.00000032 0.00000032 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 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 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 2.91705 2.92176 2.91429 2.10030 2.91340 2.09715 2.09287 2.88833 2.09405 2.10355 2.88776 2.09274 2.10101 2.69145 2.70077 2.70019 2.09292 2.09004 2.09115 2.66985 2.87274 2.66984 2.87282 2.66673 2.07254 2.07265 2.09366 2.08524 2.09132 2.08525 2.09158 2.09364 1.90018 1.95961 1.87778 1.94109 1.88843 1.89440 1.93170 1.89868 1.92864 1.91883 1.91677 1.86810 2.00184 1.90654 1.89168 1.91361 1.90383 1.83922 1.98488 1.91458 1.90311 1.91255 1.90258 1.84051 2.11364 2.07373 2.09574 2.11056 2.07582 2.09677 1.93259 1.94129 1.94515 1.88041 1.87947 1.88224 2.07864 2.11491 2.08964 2.07821 2.11505 2.08992 2.10826 2.08352 2.09140 2.10846 2.08340 2.09131 1.95224 1.93473 1.95265 1.87705 1.86142 1.88180 1.93450 1.95338 1.95261 1.88100 1.87714 1.86119 1.09733 -1.01265 -3.05869 -3.02870 1.14451 -0.90153 -0.94541 -3.05538 1.18176 -0.81014 -2.96610 1.32166 -2.97828 1.14894 -0.84648 1.22580 -0.93016 -2.92559 -1.02173 1.06862 -3.11344 1.11238 -3.08045 -0.97933 -3.09528 -1.00492 1.09620 -0.83574 -2.98433 1.29137 1.26223 -0.88635 -2.89384 -2.96986 1.16473 -0.84275 0.27466 -2.88019 2.42684 -0.72802 -1.85053 1.27780 0.28231 -2.86943 2.43200 -0.71973 -1.84510 1.28635 0.00279 -3.12854 -3.12537 0.02649 3.13864 -0.00222 -0.01608 3.12625 3.13450 -0.00551 -0.01715 3.12602 -0.00349 -3.14135 3.13738 -0.00048 1.13841 -3.04994 -0.94880 -2.00245 0.09238 2.19353 -0.00243 -3.13980 3.13761 0.00024 -3.06256 -0.96210 1.12559 0.08062 2.18108 -2.01442 0.01285 -3.13298 -3.13249 0.00487 -0.00006 0.00002 0.00002 0.00001 0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00007 0.00010 0.00000 0.00018 0.00004 0.00005 0.00008 0.00000 -0.00013 -0.00002 -0.00002 -0.00008 0.00009 0.00000 -0.00004 0.00001 0.00005 0.00007 0.00000 0.00000 0.00001 0.00000 0.00010 0.00000 0.00000 -0.00005 0.00012 0.00007 0.00012 0.00009 -0.00007 0.00023 -0.00016 0.00007 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0.00004 0.00014 0.00015 -0.00146 -0.00139 -0.00167 -0.00158 -0.00151 -0.00179 -0.00001 0.00005 0.00012 0.00018 -0.00217 -0.00250 -0.00227 -0.00231 -0.00263 -0.00240 -0.00007 -0.00013 -0.00008 -0.00014 -0.00014 0.00003 0.00001 0.00001 -0.00004 -0.00004 0.00000 -0.00004 -0.00004 0.00006 0.00004 -0.00004 0.00002 0.00001 -0.00005 0.00003 -0.00002 -0.00001 -0.00005 -0.00003 0.00013 -0.00002 0.00014 -0.00003 -0.00001 -0.00001 -0.00002 -0.00008 -0.00003 -0.00008 -0.00002 -0.00003 0.00002 0.00003 0.00004 -0.00005 0.00002 -0.00007 -0.00006 0.00011 0.00010 -0.00011 -0.00006 0.00003 -0.00003 0.00011 0.00008 0.00006 -0.00019 -0.00004 0.00003 0.00000 -0.00012 0.00017 -0.00005 -0.00004 -0.00002 -0.00005 0.00007 -0.00006 0.00007 -0.00002 -0.00012 0.00002 -0.00004 0.00004 0.00005 0.00005 -0.00007 0.00004 0.00003 -0.00005 0.00010 -0.00005 0.00003 -0.00009 0.00006 0.00004 -0.00009 0.00004 -0.00002 -0.00001 0.00003 0.00005 -0.00009 0.00004 -0.00002 0.00004 -0.00001 0.00002 0.00005 -0.00008 0.00001 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-0.00013 0.00011 -0.00012 -0.00002 -0.00008 0.00009 0.00017 -0.00006 -0.00013 -0.00015 0.00008 0.00001 -0.00011 0.00012 0.00003 -0.00023 0.00019 -0.00002 -0.00022 -0.00010 0.00022 -0.00006 0.00019 0.00006 -0.00007 0.00001 -0.00004 0.00010 -0.00006 -0.00008 -0.00003 -0.00001 0.00009 0.00006 -0.00002 0.00005 -0.00001 -0.00004 0.00006 0.00004 -0.00010 -0.00003 0.00009 -0.00006 -0.00001 0.00008 -0.00007 0.00010 -0.00005 -0.00009 0.00006 0.00007 -0.00009 -0.00008 -0.00009 0.00014 -0.00014 0.00007 0.00009 -0.00042 -0.00042 -0.00059 -0.00048 -0.00048 -0.00065 -0.00059 -0.00059 -0.00076 0.00037 0.00041 0.00017 0.00044 0.00047 0.00024 0.00063 0.00066 0.00042 -0.00023 -0.00019 -0.00024 -0.00008 -0.00004 -0.00009 -0.00022 -0.00018 -0.00024 -0.00017 -0.00028 -0.00034 0.00001 -0.00010 -0.00015 -0.00006 -0.00017 -0.00022 0.00028 0.00008 0.00018 -0.00003 0.00030 0.00009 0.00090 0.00050 0.00077 0.00037 0.00109 0.00069 -0.00102 -0.00062 -0.00081 -0.00041 0.00041 0.00028 0.00020 0.00008 0.00065 0.00027 0.00025 -0.00012 0.00016 0.00013 0.00028 0.00025 -0.00223 -0.00212 -0.00233 -0.00236 -0.00225 -0.00246 0.00011 0.00007 0.00048 0.00044 -0.00335 -0.00364 -0.00348 -0.00372 -0.00401 -0.00386 -0.00032 -0.00028 -0.00029 -0.00025 2.91684 2.92186 2.91440 2.10031 2.91354 2.09715 2.09292 2.88838 2.09402 2.10347 2.88778 2.09267 2.10096 2.69155 2.70071 2.70018 2.09291 2.09008 2.09117 2.66982 2.87288 2.66983 2.87296 2.66681 2.07253 2.07264 2.09359 2.08529 2.09137 2.08529 2.09165 2.09353 1.90043 1.95948 1.87789 1.94097 1.88841 1.89432 1.93179 1.89884 1.92858 1.91870 1.91662 1.86819 2.00185 1.90643 1.89181 1.91364 1.90360 1.83941 1.98487 1.91436 1.90300 1.91277 1.90252 1.84070 2.11369 2.07366 2.09575 2.11052 2.07591 2.09670 1.93251 1.94126 1.94514 1.88050 1.87952 1.88222 2.07869 2.11490 2.08960 2.07827 2.11509 2.08982 2.10822 2.08361 2.09135 2.10845 2.08349 2.09124 1.95234 1.93468 1.95256 1.87711 1.86149 1.88171 1.93442 1.95329 1.95275 1.88086 1.87721 1.86129 1.09691 -1.01307 -3.05928 -3.02918 1.14403 -0.90218 -0.94600 -3.05598 1.18100 -0.80976 -2.96569 1.32183 -2.97784 1.14942 -0.84625 1.22643 -0.92950 -2.92516 -1.02196 1.06844 -3.11368 1.11230 -3.08049 -0.97942 -3.09550 -1.00511 1.09596 -0.83591 -2.98461 1.29104 1.26224 -0.88646 -2.89399 -2.96992 1.16457 -0.84297 0.27495 -2.88012 2.42702 -0.72805 -1.85023 1.27789 0.28321 -2.86893 2.43277 -0.71936 -1.84401 1.28704 0.00177 -3.12915 -3.12618 0.02608 3.13905 -0.00194 -0.01587 3.12632 3.13515 -0.00524 -0.01690 3.12590 -0.00333 -3.14122 3.13766 -0.00023 1.13618 -3.05206 -0.95113 -2.00480 0.09014 2.19107 -0.00232 -3.13973 3.13809 0.00068 -3.06591 -0.96573 1.12210 0.07689 2.17707 -2.01828 0.01253 -3.13326 -3.13278 0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.008651 0.001318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.245518e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 2 3 7 14 4 15 16 5 17 18 6 19 20 6 8 9 21 22 23 10 12 11 13 11 24 25 26 27 28 29 30 31 1.5436 1.5461 1.5422 1.1114 1.5417 1.1098 1.1075 1.5284 1.1081 1.1131 1.5281 1.1074 1.1118 1.4243 1.4292 1.4289 1.1075 1.106 1.1066 1.4128 1.5202 1.4128 1.5202 1.4112 1.0967 1.0968 1.1079 1.1035 1.1067 1.1035 1.1068 1.1079 -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 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 2 2 2 3 3 7 1 1 1 4 4 15 1 1 1 5 5 17 2 2 2 6 6 19 3 3 6 4 4 5 1 1 1 21 21 22 5 5 10 6 6 11 8 8 11 9 9 10 8 8 8 26 26 27 9 9 9 29 29 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 7 14 7 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 6 8 8 5 9 9 21 22 23 22 23 23 10 12 12 11 13 13 11 24 24 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 108.872 112.2771 107.5889 111.2163 108.1992 108.5412 110.678 108.7862 110.5027 109.9408 109.8227 107.0345 114.6973 109.2364 108.3855 109.6417 109.0812 105.3795 113.7254 109.6973 109.0399 109.5813 109.0095 105.4534 121.1024 118.8159 120.0773 120.9261 118.9356 120.1358 110.729 111.2276 111.4491 107.7398 107.6854 107.8446 119.0971 121.1755 119.7273 119.0728 121.1835 119.7437 120.7944 119.3767 119.8286 120.806 119.3703 119.8233 111.8552 110.8517 111.8787 107.5472 106.6513 107.8193 110.8387 111.9207 111.8764 107.7735 107.5521 106.6385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 7 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 3 3 3 14 14 14 1 1 1 15 15 15 16 16 16 1 1 17 17 18 18 2 2 19 19 20 20 3 3 8 8 3 3 6 6 4 4 5 5 5 5 12 12 5 5 5 10 10 10 6 6 13 13 6 6 6 11 11 11 8 8 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 11 11 11 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 21 22 23 21 22 23 21 22 23 6 19 20 6 19 20 6 19 20 6 8 6 8 6 8 5 9 5 9 5 9 4 9 4 9 10 12 10 12 11 13 11 13 11 24 11 24 26 27 28 26 27 28 10 25 10 25 29 30 31 29 30 31 9 25 9 62.8724 -58.0203 -175.2498 -173.5317 65.5757 -51.6538 -54.1678 -175.0605 67.71 -46.4174 -169.9449 75.7254 -170.6429 65.8297 -48.5 70.2334 -53.294 -167.6237 -58.5409 61.2277 -178.3871 63.7347 -176.4968 -56.1115 -177.3464 -57.5778 62.8075 -47.8844 -170.9895 73.9901 72.3207 -50.7844 -165.8048 -170.1607 66.7343 -48.2861 15.7371 -165.023 139.0478 -41.7123 -106.0275 73.2124 16.175 -164.4061 139.3434 -41.2377 -105.7164 73.7025 0.1601 -179.2519 -179.0703 1.5177 179.8309 -0.1272 -0.9212 179.1206 179.5939 -0.3158 -0.9825 179.1078 -0.2001 -179.9862 179.7586 -0.0275 65.226 -174.7489 -54.3622 -114.7319 5.2932 125.6799 -0.1393 -179.8975 179.7718 0.0135 -175.472 -55.124 64.4914 4.6189 124.9669 -115.4177 0.7365 -179.5064 -179.4784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.13909999999998 AuxInfo=1/0/N:7,13,12,2,11,10,4,3,1,9,8,6,5/CRV:5.3,6.3,10.3,11.3,12.3,13.3/rA:31CCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s8;s9s10;s8;s9;s1;s2;s2;s3;s3;s4;s4;s7;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531423 0.000000 1.536098 2.508623 0.000000 2.514311 1.527993 2.985698 0.000000 2.545495 2.885394 1.509119 2.543153 0.000000 2.894491 2.536158 2.545050 1.507483 1.406454 0.000000 1.527156 2.520283 2.519007 3.870294 3.874279 4.368612 0.000000 3.828893 4.279636 2.509988 3.821154 1.403312 2.425744 5.024997 0.000000 4.288515 3.820305 3.823198 2.508968 2.425985 1.403411 5.771571 2.784126 0.000000 4.963889 5.138992 3.800684 4.311251 2.430763 2.804458 6.277846 1.394402 2.412171 0.000000 5.148073 4.954899 4.312991 3.799313 2.804588 2.430679 6.590835 2.412170 1.394345 1.391566 0.000000 4.415241 5.207797 2.918402 5.074060 2.530929 3.811136 5.281426 1.496188 4.279543 2.475579 3.763454 0.000000 5.215467 4.407769 5.075886 2.918100 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1.787824 0.000000 2.202485 3.528946 2.786505 4.733550 4.268546 5.018216 1.106591 5.225664 6.420764 6.564591 7.067827 5.182033 7.454191 2.543695 3.836043 3.797360 2.622939 2.954569 5.645398 4.981344 1.787679 1.788261 0.000000 6.003034 6.248788 4.717129 5.454746 3.443890 3.926807 7.260608 2.172356 3.445366 1.096743 2.175758 2.729090 4.712463 6.139593 6.315885 7.303640 4.808350 5.018049 5.905782 5.913925 7.448387 8.168224 7.375220 0.000000 6.275917 5.984238 5.455526 4.718039 3.927302 3.443390 7.752640 3.445285 2.172329 2.175745 1.096797 4.712208 2.729362 6.302307 6.154335 6.870955 5.908234 5.913699 4.805841 5.023098 8.005106 8.440814 8.157983 2.502171 0.000000 4.380345 5.424033 2.996984 5.409832 2.939532 4.274579 5.128077 2.189161 4.905308 3.248392 4.477892 1.107918 6.401652 4.496164 5.608679 6.409757 2.312312 3.329129 6.309383 5.797300 5.428242 6.127695 4.787929 3.450939 5.361356 0.000000 5.556049 6.265637 4.042682 6.021579 3.479541 4.643721 6.427849 2.173202 4.869652 2.622924 4.032077 1.103463 6.356827 5.824974 6.243901 7.343971 3.738317 4.107611 6.710096 6.567286 6.529562 7.468045 6.257404 2.348497 4.705780 1.783897 0.000000 4.382999 5.160982 2.852481 5.318402 2.868508 4.219197 5.001640 2.188506 4.904937 3.311084 4.526539 1.106678 6.402999 4.906758 4.985191 6.213779 2.643057 2.573833 6.035100 6.010462 4.933638 6.090683 4.858740 3.554758 5.434649 1.776202 1.785992 0.000000 6.297791 5.548977 6.024205 4.045855 4.644385 3.479616 7.803901 4.869588 2.173075 4.031864 2.622566 6.356671 1.103466 6.235795 5.837835 6.141893 6.713706 6.570251 3.734920 4.119888 8.109457 8.226095 8.440892 4.705408 2.347736 6.900594 6.647422 6.950716 0.000000 5.202236 4.396959 5.327570 2.867127 4.223234 2.873954 6.674820 4.905445 2.189171 4.524480 3.307966 6.403377 1.106818 4.983628 4.936855 4.788899 6.040718 6.024528 2.654741 2.593493 7.117675 6.920428 7.361784 5.431260 3.549173 6.745038 6.951124 6.948022 1.785587 0.000000 5.441463 4.364940 5.406555 2.988491 4.271840 2.934828 6.830217 4.905857 2.189451 4.481589 3.253037 6.402315 1.107906 5.584255 4.499680 4.855740 6.306168 5.799358 2.299919 3.324069 6.999440 7.170142 7.632446 5.366426 3.458153 6.994335 6.901450 6.745388 1.783945 1.776156 0.000000 1.0928815 0.6722382 0.4274873 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 6254 LenP2D= 21333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.03D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -505.166778300389 -505.281408134150 -0.114629833761 -505.483544949952 -0.202136815802 -505.483165980177 0.000378969775 -505.484936973294 -0.001770993117 -505.485170274963 -0.000233301669 -505.485182484895 -0.000012209932 -505.485222872496 -0.000040387601 -505.485223061870 -0.000000189374 -505.485223123362 -0.000000061492 -505.485223165535 -0.000000042173 -505.485223166388 -0.000000000853 -505.485223166574 -0.000000000187 -505.485223166586 -0.000000000011 -505.485223167 14 5.034767581526e+02 -2.768692927845e+03 9.617121200511e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70912319e-01 -8.96203035e-02 2.55300080e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 -0.004958060 0.000455319 -0.009606848 0.001601009 0.000464840 0.004773986 -0.000606727 -0.007434259 0.007436183 -0.004734238 0.000995446 -0.005395225 -0.004500178 -0.000372373 -0.001686401 -0.004134929 -0.001913660 0.001584529 -0.001545373 0.000671632 0.003478340 0.006738504 0.013403565 -0.001186905 0.012318020 -0.008304253 0.001167771 0.007876849 0.000767821 -0.000380544 0.007037698 0.003371765 0.000473859 -0.000729449 0.005926156 -0.001549558 0.002366755 -0.005471863 0.001622476 0.002602101 -0.001778928 0.007082061 -0.000761024 0.002630689 -0.006752969 -0.005763614 -0.004498580 0.001315329 -0.000023965 0.007989993 0.001040952 -0.005066640 0.004097485 -0.006562344 0.005468922 -0.006912091 -0.000644906 -0.000152210 -0.006212788 0.006582271 -0.000659802 0.001086083 -0.007158894 -0.005547190 -0.004567582 0.001682876 -0.003197242 0.006739067 0.002713121 0.002372283 0.006560823 -0.000215570 0.005392803 -0.004521575 0.000254643 -0.006632385 0.005535012 0.004463166 0.005006695 0.001612316 0.000246325 -0.007461058 0.004010752 -0.002476993 0.005074082 0.001127320 -0.000215318 -0.004429747 -0.007324156 0.002450988 -0.002951890 -0.008133974 -0.004536401 0.013403565 0.004825636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.493124549571 -505.493146404597 -0.000021855025 -505.493146402051 0.000000002546 -505.493146419156 -0.000000017105 -505.493146422353 -0.000000003197 -505.493146422674 -0.000000000321 -505.493146422674 0.000000000000 -505.493146422685 -0.000000000011 -505.493146423 8 5.026764003982e+02 -2.747191209978e+03 9.514245300577e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.897931 -9.897894 -9.896834 -9.896550 -9.895923 -9.890259 -9.888600 -9.886469 -9.886155 -9.885625 -9.884169 -9.884001 -9.878837 -0.776961 -0.734711 -0.709893 -0.673201 -0.654725 -0.640513 -0.605430 -0.576852 -0.555855 -0.524831 -0.494771 -0.480477 -0.427362 -0.416085 -0.407599 -0.386839 -0.375263 -0.371516 -0.362356 -0.358738 -0.353306 -0.349515 -0.336960 -0.336674 -0.319839 -0.318037 -0.310684 -0.303191 -0.290765 -0.280669 -0.273372 -0.259595 -0.256452 -0.197909 -0.192350 -0.018674 -0.017527 0.084176 0.088245 0.094794 0.103915 0.108428 0.114170 0.126690 0.130431 0.138982 0.145410 0.152426 0.153871 0.156240 0.158727 0.163182 0.167433 0.171267 0.178984 0.188797 0.193568 0.199823 0.207870 0.215783 0.220223 0.229360 0.241195 0.248230 0.254927 0.264870 0.274870 0.280193 0.284946 0.287913 0.306154 0.313478 0.324553 0.328795 0.334096 0.341966 0.344734 0.365520 0.374709 0.377610 0.387857 0.395045 0.397948 0.410084 0.414062 0.417390 0.431554 0.442083 0.459238 0.460981 0.468730 0.481140 0.487706 0.497069 0.520295 0.529404 0.548481 0.560474 0.572340 0.590133 0.626971 0.634445 0.651061 0.652634 0.703909 0.718517 0.813939 0.828316 0.837834 0.861470 0.868335 0.897420 0.915212 0.961877 0.972655 0.982107 1.015591 1.018293 1.031598 1.056472 1.063250 1.090328 1.098049 1.104200 1.109819 1.120580 1.161166 1.174506 1.196723 1.200676 1.220273 1.240363 1.250317 1.261280 1.286890 1.353028 1.391278 1.442869 1.492291 1.526227 22.337055 22.542336 22.592499 22.599010 22.626664 22.649473 22.657285 22.669214 22.700253 22.705411 22.737208 22.752149 22.846855 15.954082 15.956351 15.953743 15.954275 15.959022 15.956678 15.956247 15.954396 15.954837 15.957427 15.955898 15.955887 15.956850 1.423348 1.377048 1.451320 1.484187 1.484724 1.379117 1.443531 1.523105 1.406616 1.397606 1.407477 1.237038 1.112622 1.101370 1.136834 0.946965 1.006474 1.122677 1.135581 1.075882 1.061928 1.121759 1.029476 1.301308 1.189575 1.246636 1.145860 1.293018 1.408729 1.027635 1.118833 1.483596 1.442091 1.182854 1.205685 1.398519 1.433680 1.060909 1.105860 1.084100 1.233145 1.376472 1.062176 1.038157 1.092952 0.979239 1.098340 1.138591 1.129683 1.041604 1.120923 0.931852 1.112164 1.107123 1.328064 1.225022 1.028355 1.040272 1.113649 1.128349 1.113389 1.360069 1.327084 1.339878 1.342018 1.677414 1.394353 1.474814 1.780782 1.468852 1.545064 1.479381 1.406720 1.409001 1.711302 1.449000 1.482411 1.798181 1.593460 1.712443 1.793475 2.063305 1.702456 2.232184 1.857636 1.873547 2.050174 1.869495 2.056917 1.536373 2.230101 1.962676 2.462227 2.109758 1.964207 2.068739 1.794972 2.172674 2.321740 2.003030 2.279526 1.774880 2.055098 3.416467 2.183396 2.590348 2.343773 2.315003 2.119713 2.757583 2.614998 3.134313 2.949172 3.082665 2.993982 3.059061 3.033638 2.975645 2.667272 2.678542 2.720348 2.649114 2.683472 2.638096 2.732026 2.699357 2.668173 2.682263 2.769549 2.849212 2.576988 3.050176 3.031944 2.671795 2.676024 2.698484 2.731241 2.870157 2.921991 2.938418 57.413224 57.416490 57.414376 57.409366 57.408409 57.396352 57.394546 57.394775 57.377478 57.394739 57.396172 57.393175 57.388867 5.026764003982D+02 PT1005S 2017-07-14T19:13:50.000+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 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 -0.036766 -0.459669 -0.555462 -0.540398 0.135409 0.126137 -0.759910 0.348743 0.354157 -0.481065 -0.480998 -0.840710 -0.843150 0.222695 0.210348 0.207861 0.219923 0.222642 0.223957 0.228718 0.212355 0.221164 0.215247 0.236033 0.236388 0.228356 0.233560 0.226462 0.233952 0.225903 0.228119 0.00000 -9.89026 -9.88860 -9.88647 -9.88615 -9.88562 -9.88417 -9.88400 -9.87884 -0.77696 -0.73471 -0.70989 -0.67320 -0.65472 -0.64051 -0.60543 -0.57685 -0.55585 -0.52483 -0.49477 -0.48048 -0.42736 -0.41608 -0.40760 -0.38684 -0.37526 -0.37152 -0.36236 -0.35874 -0.35331 -0.34952 -0.33696 -0.33667 -0.31984 -0.31804 -0.31068 -0.30319 -0.29077 -0.28067 -0.27337 -0.25960 -0.25645 -0.19791 -0.19235 -0.01867 -0.01753 0.08418 0.08825 0.09479 0.10392 0.10843 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.17433 0.81415 0.72217 0.54633 0.85719 0.85876 0.89713 -0.00016 0.01857 0.13901 1.17429 0.81419 0.72099 0.64527 0.87493 0.88524 0.89791 0.11469 0.13188 0.18418 1.17426 0.81410 0.72020 0.67374 0.86794 0.89698 0.91016 0.09036 0.16559 0.22643 1.17425 0.81415 0.72045 0.65683 0.87128 0.89479 0.91183 0.08330 0.17947 0.22143 1.17437 0.81376 0.74822 0.45983 0.89678 0.91430 0.77339 -0.05435 -0.07464 0.21156 1.17437 0.81375 0.74805 0.45856 0.90687 0.90392 0.77324 -0.07501 -0.04624 0.21970 1.17426 0.81429 0.72421 0.70889 0.87676 0.91295 0.91274 0.16147 0.23151 0.23324 1.17439 0.81392 0.75255 0.41049 0.92074 0.89164 0.77019 -0.16012 -0.12128 0.21376 1.17438 0.81392 0.75263 0.40877 0.91766 0.89474 0.77038 -0.20626 -0.07653 0.21199 1.17439 0.81404 0.75144 0.53999 0.92106 0.92446 0.77029 0.11485 0.18533 0.26148 1.17439 0.81404 0.75141 0.54103 0.92821 0.91725 0.77031 0.18008 0.11969 0.26092 1.17420 0.81428 0.72248 0.73160 0.93261 0.87825 0.91805 0.25884 0.17051 0.23083 1.17420 0.81428 0.72231 0.73329 0.92542 0.88540 0.91795 0.25591 0.17421 0.23086 0.51619 0.27341 0.51282 0.28443 0.51490 0.28254 0.51436 0.26914 0.50986 0.28094 0.51434 0.26670 0.51119 0.27075 0.51029 0.28120 0.51149 0.26998 0.51102 0.27597 0.51764 0.25503 0.51765 0.25478 0.50862 0.26506 0.51249 0.25781 0.50972 0.26397 0.51248 0.25716 0.50957 0.26483 0.50862 0.26564 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 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 -0.027475 -0.443581 -0.539749 -0.527768 0.136779 0.122788 -0.750313 0.333731 0.338305 -0.457324 -0.457332 -0.831663 -0.833818 0.210398 0.202751 0.202563 0.216497 0.209195 0.218957 0.218068 0.208502 0.218535 0.213008 0.227335 0.227576 0.226320 0.229708 0.226306 0.230356 0.225600 0.225743 0.00000 -2.89810405e-01 -9.15279004e-02 2.27991257e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7366 -0.2326 0.0579 0.7747 -77.1920 -74.1715 -82.2044 -0.3958 -0.2036 -0.2350 0.6640 3.6845 -4.3485 -0.3958 -0.2036 -0.2350 35.9621 3.8897 0.1402 11.1370 -1.2232 1.9050 -2.8887 -1.2299 1.2159 0.2866 -2154.9601 -1381.6713 -148.2099 34.5252 -7.9834 33.3684 6.7235 -1.2062 2.6258 -575.8292 -407.2137 -253.1363 -2.3861 -7.1816 0.3925 0 -505.4931464 4.1E-9 2.722E-5 0.4936559,2.7393338,-3.2329896,-0.2942778,-0.1513752,-0.1746917 C01 [X(C13H18)] -0.2898104 -0.0915279 0.0227991 @ 0.000056784 -0.000099891 -0.000023646 -0.000070525 0.000083554 0.000008396 -0.000040278 0.000065539 0.000002531 0.000051076 -0.000045879 0.000002737 0.000026941 0.000045369 0.000012078 0.000021669 -0.000043603 -0.000023819 -0.000031017 0.000019225 -0.000016289 -0.000007920 -0.000064601 0.000009411 -0.000027886 0.000063392 -0.000016375 -0.000005710 0.000022902 -0.000010885 0.000004594 -0.000023494 0.000020463 -0.000030421 0.000046829 0.000030163 0.000000710 -0.000055312 -0.000038268 -0.000005030 0.000008176 0.000013915 0.000012620 -0.000006096 -0.000007747 -0.000000278 -0.000018913 0.000012272 0.000000630 -0.000014238 -0.000000653 0.000020311 -0.000014864 -0.000001630 -0.000022668 0.000010714 -0.000000242 -0.000008486 0.000018457 0.000000790 0.000011033 0.000002307 -0.000002493 -0.000002574 -0.000014383 0.000007944 0.000001644 -0.000000479 0.000013607 0.000003195 -0.000000019 0.000010713 0.000004418 0.000003564 -0.000011569 -0.000001774 -0.000011447 -0.000004172 0.000017588 0.000001056 0.000005069 0.000002881 0.000000354 -0.000006574 0.000017415 0.000009955 -0.000008699 0.000009278 0.000000986 0.000012886 -0.000008217 0.000010839 0.000010084 156.13909999999998 AuxInfo=1/0/N:7,13,12,2,11,10,4,3,1,9,8,6,5/CRV:5.3,6.3,10.3,11.3,12.3,13.3/rA:31CCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s8;s9s10;s8;s9;s1;s2;s2;s3;s3;s4;s4;s7;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000141557 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:7,13,12,2,11,10,4,3,1,9,8,6,5/CRV:5.3,6.3,10.3,11.3,12.3,13.3/rA:31CCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s8;s9s10;s8;s9;s1;s2;s2;s3;s3;s4;s4;s7;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-333.inp" -scrdir="/scratch/" chk=000141557-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 000141557 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 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 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 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 (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| 0.000128 0.000038 0.027138 0.005649 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.749974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.5971543432 166 384 166 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:7,13,12,2,11,10,4,3,1,9,8,6,5/CRV:5.3,6.3,10.3,11.3,12.3,13.3/rA:31CCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s8;s9s10;s8;s9;s1;s2;s2;s3;s3;s4;s4;s7;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.543638 0.000000 1.546129 2.513423 0.000000 2.537793 1.541707 2.999160 0.000000 2.588709 2.910202 1.528440 2.569201 0.000000 2.937999 2.570583 2.571703 1.528135 1.424254 0.000000 1.542176 2.562421 2.548452 3.917995 3.931657 4.435567 0.000000 3.890789 4.328197 2.546461 3.879524 1.429184 2.472113 5.092707 0.000000 4.356887 3.875585 3.881468 2.547503 2.472575 1.428877 5.863485 2.858073 0.000000 5.025778 5.184519 3.842282 4.358080 2.449993 2.830089 6.352779 1.412824 2.455520 0.000000 5.210532 5.005129 4.358799 3.842602 2.830525 2.449418 6.672630 2.455382 1.412819 1.411172 0.000000 4.468441 5.251198 2.953085 5.138389 2.569616 3.873088 5.328221 1.520191 4.378089 2.537141 3.841828 0.000000 5.281413 4.462705 5.140805 2.955612 3.873432 2.569487 6.768477 4.378132 1.520231 3.842093 2.537382 5.897966 0.000000 1.111431 2.157541 2.167763 2.699819 2.908913 3.113672 2.168791 4.139121 4.416639 5.171121 5.281036 4.769229 5.255994 0.000000 2.172037 1.109765 2.716895 2.185283 3.132006 2.930098 2.842335 4.432121 4.157016 5.296183 5.187002 5.268720 4.785363 3.073753 0.000000 2.192474 1.107500 3.486299 2.182073 3.978215 3.510922 2.758044 5.405061 4.711703 6.227183 5.942805 6.313948 5.038950 2.550676 1.782761 0.000000 2.178856 3.471061 1.108126 3.928202 2.168571 3.383905 2.833244 2.722696 4.572439 4.090031 4.835217 2.652503 5.905302 2.447246 3.769035 4.334724 0.000000 2.171474 2.869112 1.113149 3.584031 2.165091 3.195156 2.683046 2.928543 4.440668 4.229229 4.837638 3.074655 5.697331 3.073517 2.629239 3.827648 1.766728 0.000000 3.492703 2.180406 3.929757 1.107428 3.382161 2.167008 4.733020 4.570440 2.720546 4.832975 4.087606 5.903561 2.650755 3.752557 2.461695 2.561437 4.929629 4.325266 0.000000 2.890161 2.175163 3.578535 1.111807 3.188988 2.162897 4.245444 4.436563 2.931836 4.837421 4.232069 5.691609 3.082347 2.611929 3.087129 2.435387 4.316722 4.361578 1.765971 0.000000 2.194085 2.813558 2.836831 4.269927 4.205103 4.747014 1.107527 5.301685 6.156057 6.569398 6.928456 5.463317 7.075139 3.097919 2.644598 3.064492 3.269545 2.517487 4.922180 4.820466 0.000000 2.199249 2.841725 3.516744 4.222930 4.772012 5.037761 1.106002 6.022882 6.439497 7.213899 7.388868 6.364886 7.156615 2.506029 3.257621 2.586159 3.819080 3.734352 4.950894 4.365011 1.787825 0.000000 2.202485 3.528946 2.786505 4.733550 4.268546 5.018216 1.106591 5.225664 6.420764 6.564591 7.067827 5.182033 7.454190 2.543695 3.836043 3.797359 2.622939 2.954569 5.645398 4.981344 1.787679 1.788260 0.000000 6.003033 6.248788 4.717129 5.454746 3.443891 3.926807 7.260609 2.172357 3.445366 1.096743 2.175758 2.729090 4.712463 6.139593 6.315885 7.303640 4.808350 5.018050 5.905782 5.913925 7.448387 8.168224 7.375220 0.000000 6.275917 5.984238 5.455526 4.718039 3.927302 3.443390 7.752639 3.445285 2.172328 2.175744 1.096797 4.712208 2.729362 6.302307 6.154335 6.870955 5.908234 5.913699 4.805840 5.023098 8.005105 8.440813 8.157982 2.502171 0.000000 4.380344 5.424032 2.996984 5.409831 2.939532 4.274578 5.128077 2.189160 4.905307 3.248393 4.477892 1.107918 6.401651 4.496164 5.608678 6.409756 2.312311 3.329129 6.309383 5.797300 5.428241 6.127695 4.787929 3.450939 5.361356 0.000000 5.556048 6.265637 4.042683 6.021579 3.479542 4.643721 6.427849 2.173202 4.869651 2.622925 4.032077 1.103463 6.356827 5.824975 6.243901 7.343970 3.738317 4.107611 6.710096 6.567287 6.529562 7.468045 6.257404 2.348497 4.705780 1.783897 0.000000 4.382998 5.160982 2.852482 5.318402 2.868509 4.219197 5.001640 2.188506 4.904937 3.311084 4.526539 1.106679 6.402999 4.906759 4.985191 6.213779 2.643058 2.573833 6.035100 6.010462 4.933638 6.090683 4.858740 3.554759 5.434650 1.776202 1.785993 0.000000 6.297790 5.548977 6.024205 4.045855 4.644385 3.479616 7.803901 4.869589 2.173076 4.031864 2.622566 6.356671 1.103466 6.235795 5.837835 6.141892 6.713706 6.570251 3.734920 4.119888 8.109457 8.226095 8.440892 4.705408 2.347736 6.900593 6.647422 6.950716 0.000000 5.202235 4.396959 5.327570 2.867127 4.223233 2.873953 6.674820 4.905446 2.189171 4.524479 3.307965 6.403377 1.106817 4.983628 4.936855 4.788899 6.040717 6.024527 2.654741 2.593493 7.117675 6.920428 7.361783 5.431260 3.549172 6.745037 6.951124 6.948022 1.785586 0.000000 5.441462 4.364939 5.406556 2.988491 4.271839 2.934828 6.830217 4.905858 2.189452 4.481589 3.253037 6.402316 1.107906 5.584255 4.499679 4.855740 6.306168 5.799358 2.299918 3.324070 6.999439 7.170142 7.632446 5.366426 3.458153 6.994334 6.901450 6.745389 1.783946 1.776156 0.000000 C13H18 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 0 156.13909999999998 AuxInfo=1/0/N:7,13,12,2,11,10,4,3,1,9,8,6,5/CRV:5.3,6.3,10.3,11.3,12.3,13.3/rA:31CCCCC3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s5;s6;s8;s9s10;s8;s9;s1;s2;s2;s3;s3;s4;s4;s7;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0928816 0.6722383 0.4274873 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= 6555 NPrTT= 32712 LenC2= 6254 LenP2D= 21333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.03D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -505.199651525759 -505.303484310675 -0.103832784916 -505.491589751603 -0.188105440929 -505.491499833499 0.000089918105 -505.492925956697 -0.001426123198 -505.493097868464 -0.000171911767 -505.493113678774 -0.000015810310 -505.493100853555 0.000012825219 -505.493100996659 -0.000000143104 -505.493101087461 -0.000000090802 -505.493101127204 -0.000000039743 -505.493101128785 -0.000000001581 -505.493101129311 -0.000000000526 -505.493101129323 -0.000000000012 -505.493101129320 0.000000000003 -505.493101129 15 5.026766283949e+02 -2.747191594120e+03 9.514247102525e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408265. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.90D-15 1.04D-09 XBig12= 2.47D+02 8.99D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.90D-15 1.04D-09 XBig12= 6.11D+01 1.78D+00. 93 vectors produced by pass 2 Test12= 5.90D-15 1.04D-09 XBig12= 1.19D-01 4.56D-02. 93 vectors produced by pass 3 Test12= 5.90D-15 1.04D-09 XBig12= 1.77D-05 5.74D-04. 43 vectors produced by pass 4 Test12= 5.90D-15 1.04D-09 XBig12= 1.85D-09 5.03D-06. 3 vectors produced by pass 5 Test12= 5.90D-15 1.04D-09 XBig12= 9.14D-14 2.27D-08. 2 vectors produced by pass 6 Test12= 5.90D-15 1.04D-09 XBig12= 1.84D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 420 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.810 2.318 157.394 0.662 0.550 85.440 272.097 3.545 280.413 1.540 2.664 147.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1594.100S 2017-07-14T19:20:52.000+02:00 -9.89792 -9.89789 -9.89682 -9.89654 -9.89593 -9.89026 -9.88860 -9.88646 -9.88615 -9.88563 -9.88417 -9.88400 -9.87884 -0.77695 -0.73471 -0.70989 -0.67320 -0.65472 -0.64051 -0.60543 -0.57685 -0.55585 -0.52483 -0.49477 -0.48048 -0.42735 -0.41608 -0.40760 -0.38684 -0.37526 -0.37152 -0.36236 -0.35874 -0.35331 -0.34951 -0.33696 -0.33668 -0.31984 -0.31804 -0.31068 -0.30319 -0.29076 -0.28066 -0.27337 -0.25959 -0.25645 -0.19791 -0.19235 -0.01867 -0.01753 0.08418 0.08825 0.09479 0.10393 0.10843 0.11418 0.12669 0.13043 0.13898 0.14541 0.15243 0.15388 0.15624 0.15873 0.16318 0.16744 0.17127 0.17898 0.18880 0.19357 0.19982 0.20787 0.21578 0.22023 0.22937 0.24120 0.24824 0.25493 0.26487 0.27487 0.28020 0.28495 0.28791 0.30615 0.31348 0.32459 0.32881 0.33410 0.34199 0.34474 0.36553 0.37471 0.37761 0.38785 0.39505 0.39796 0.41010 0.41407 0.41750 0.43156 0.44206 0.45924 0.46097 0.46875 0.48115 0.48770 0.49708 0.52029 0.52941 0.54847 0.56049 0.57233 0.59015 0.62697 0.63448 0.65107 0.65264 0.70393 0.71852 0.81390 0.82832 0.83783 0.86147 0.86834 0.89743 0.91521 0.96188 0.97265 0.98211 1.01559 1.01829 1.03160 1.05647 1.06325 1.09033 1.09805 1.10420 1.10982 1.12060 1.16116 1.17450 1.19673 1.20068 1.22028 1.24035 1.25032 1.26128 1.28689 1.35303 1.39128 1.44287 1.49229 1.52623 22.33706 22.54234 22.59250 22.59901 22.62667 22.64948 22.65729 22.66921 22.70026 22.70541 22.73722 22.75216 22.84686 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 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 -0.027581 -0.443651 -0.539697 -0.527786 0.136897 0.123036 -0.750286 0.333666 0.338216 -0.457416 -0.457342 -0.831614 -0.833816 0.210428 0.202769 0.202599 0.216469 0.209171 0.218948 0.218069 0.208501 0.218540 0.212995 0.227346 0.227570 0.226292 0.229702 0.226298 0.230356 0.225583 0.225738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.182847 -0.038283 -0.114057 -0.090769 0.136897 0.123036 -0.110250 0.333666 0.338216 -0.230070 -0.229772 -0.149322 -0.152139 0.00000 2.83893573e-01 -1.08475870e-01 -2.32027284e-02 1.64809654e+02 2.31768496e+00 1.57394045e+02 6.61580980e-01 5.49547241e-01 8.54401455e+01 -11.5400 -7.7863 -0.0004 0.0005 0.0006 5.8341 72.1867 102.0555 125.6256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.1712 102.0266 125.6239 163.9617 173.1702 197.8801 210.7006 225.3861 268.4713 285.3932 313.4429 319.7589 386.3441 412.8529 458.7131 462.0257 502.0509 508.5421 550.5105 591.1848 649.3078 721.7195 723.6543 807.7813 815.2205 851.1214 879.7062 925.3509 938.2126 943.7227 952.7246 975.7713 1020.1601 1023.8921 1039.4386 1040.6818 1054.8198 1095.4162 1102.0713 1138.1666 1161.3183 1173.6716 1197.0312 1234.5836 1254.0438 1260.4204 1263.2070 1292.7858 1307.3681 1335.5563 1340.3133 1358.7680 1373.8715 1387.6726 1397.5912 1400.0377 1413.9993 1451.0507 1458.9838 1466.6996 1467.5411 1472.2988 1473.5943 1475.2113 1476.6096 1477.8093 1482.6466 1590.2242 1610.8784 2930.2401 2944.2879 2954.9979 2964.2720 2964.8636 2965.4759 2970.1809 3002.8023 3010.5564 3031.3775 3037.5730 3038.0752 3058.7254 3065.5063 3078.8984 3079.4214 3110.8515 3136.3451 2.9283 2.3277 2.4774 1.0338 1.1055 2.5716 1.4195 1.4428 2.4811 2.7814 2.6609 3.0109 3.5640 2.1288 4.5617 2.7859 2.9798 3.4899 2.8895 3.1752 4.0438 4.6602 3.0627 1.9909 1.2734 2.3693 1.6072 2.1581 1.6093 1.4030 1.5348 2.1140 2.0776 1.6414 1.5378 1.5224 1.8579 1.8168 2.5707 1.1854 1.8593 1.4889 2.3524 1.3775 1.4930 2.0016 2.3719 1.4093 1.3692 1.6299 1.5531 2.3891 2.1746 1.2370 1.2288 1.2951 2.7876 1.1008 1.1517 1.0957 1.1034 1.3465 1.6813 1.1114 1.0598 1.1234 1.1082 5.9023 7.2096 1.0673 1.0665 1.0777 1.0385 1.0383 1.0382 1.0621 1.0932 1.0911 1.1022 1.0965 1.0962 1.0989 1.0992 1.0979 1.0979 1.0867 1.0969 0.0090 0.0143 0.0230 0.0164 0.0195 0.0593 0.0371 0.0432 0.1054 0.1335 0.1540 0.1814 0.3134 0.2138 0.5655 0.3504 0.4425 0.5318 0.5159 0.6538 1.0045 1.4302 0.9450 0.7654 0.4986 1.0112 0.7328 1.0888 0.8346 0.7362 0.8208 1.1859 1.2739 1.0139 0.9789 0.9714 1.2180 1.2844 1.8396 0.9047 1.4774 1.2084 1.9860 1.2371 1.3833 1.8736 2.2299 1.3878 1.3788 1.7129 1.6439 2.5988 2.4184 1.4034 1.4141 1.4957 3.2838 1.3656 1.4444 1.3887 1.4001 1.7196 2.1511 1.4251 1.3615 1.4455 1.4353 8.7940 11.0227 5.3994 5.4471 5.5446 5.3766 5.3774 5.3795 5.5205 5.8078 5.8265 5.9674 5.9607 5.9615 6.0577 6.0861 6.1323 6.1342 6.1958 6.3572 0.0308 0.0186 2.0473 0.0133 0.2413 0.0953 0.1577 0.1000 10.2764 0.1109 0.0406 0.0073 1.7375 0.0661 0.3183 0.7664 0.0354 0.2072 1.9865 1.1979 0.2278 0.2408 0.0889 1.7610 29.2256 5.9967 3.8021 0.1127 8.0650 0.2773 3.8146 4.6208 5.5853 2.4985 0.0996 11.4254 2.3647 1.0542 0.3727 1.1893 4.7771 3.3355 1.2838 0.6924 3.1914 0.5503 0.3315 2.8025 0.1104 3.3918 3.2621 1.4569 1.7929 12.4946 17.6594 0.8707 1.8528 13.4881 10.0758 3.4872 17.9778 2.5698 9.1457 24.6747 1.5583 15.1514 28.4466 0.7029 3.4155 22.9853 30.4221 15.5525 24.2088 77.8598 0.3308 68.5913 34.0588 40.4592 52.1761 19.4106 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