Gaussian 09 GINC-KIMIK2025 CBGUSER 000292100 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:8,13,11,12,6,5,9,10,4,3,2,7,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3/rA:31CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s7;s7;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8727.inp" -scrdir="/scratch/" chk=000292100.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292100 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 3 4 7 14 3 5 8 15 16 17 6 18 19 6 20 21 22 23 9 10 24 25 26 11 27 12 28 13 29 13 30 31 1.5424 1.5433 1.5144 1.1204 1.5422 1.5428 1.5329 1.1179 1.1056 1.1052 1.5342 1.1063 1.1056 1.5345 1.105 1.1062 1.1069 1.1062 1.4038 1.4036 1.0953 1.0951 1.0953 1.397 1.0884 1.3977 1.0882 1.3986 1.0885 1.398 1.0885 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 3 3 3 5 5 8 1 1 1 2 2 16 1 1 1 6 6 18 2 2 2 6 6 20 4 4 4 5 5 22 1 1 9 2 2 2 24 24 25 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 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 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 14 7 14 14 5 8 15 8 15 15 2 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 9 10 10 24 25 26 25 26 26 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31 110.7086 110.7744 107.7742 110.7509 107.7062 109.013 110.3244 110.5257 108.4802 110.648 108.3801 108.4068 110.7538 110.2278 109.7512 109.9143 110.1979 105.8847 110.7647 110.1137 109.7806 109.7962 110.2668 106.0117 111.163 109.9414 109.8335 109.959 109.8036 106.0107 111.3954 109.9183 109.7539 109.8721 109.8223 105.9329 121.1701 119.6486 119.1812 111.3404 111.3516 111.8455 107.3695 107.3219 107.3733 120.346 119.8768 119.7771 120.3417 120.0665 119.5918 120.2352 119.8476 119.9173 120.2248 119.8188 119.9564 119.6711 120.1523 120.1766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 4 4 14 14 5 5 5 8 8 8 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 5 5 5 15 15 15 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 10 10 1 1 9 9 7 7 27 27 7 7 28 28 9 9 29 29 10 10 30 30 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 16 17 2 16 17 2 16 17 6 18 19 6 18 19 6 18 19 9 10 9 10 9 10 1 16 17 1 16 17 1 16 17 6 20 21 6 20 21 6 20 21 24 25 26 24 25 26 24 25 26 5 22 23 5 22 23 5 22 23 4 22 23 4 22 23 4 22 23 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 31 -57.1471 64.7114 -179.0422 179.5868 -58.5546 57.6918 60.4098 -177.7317 -61.4853 56.3068 -65.3333 178.3153 179.5864 57.9463 -58.405 -61.2918 177.0681 60.7168 61.4061 -118.6217 -61.8355 118.1367 179.834 -0.1938 56.9361 -65.1062 178.5689 179.6335 57.5913 -58.7336 -61.6402 176.3176 59.9927 -56.3286 -178.323 65.3962 -178.9544 59.0511 -57.2297 62.3088 -59.6856 -175.9664 58.7928 178.5852 -61.2743 -178.6987 -58.9063 61.2342 -59.9781 59.8142 179.9547 -55.8574 66.1671 -177.706 65.9691 -172.0064 -55.8794 -177.5809 -55.5564 60.5706 56.0941 -65.9571 177.903 178.0783 56.0271 -60.1127 -65.6481 172.3007 56.1609 179.9644 -0.065 -0.0079 179.9627 -179.9656 0.0466 0.0072 -179.9806 0.0 179.9943 -179.9706 0.0237 0.0015 -179.9963 179.9893 -0.0085 0.0087 -179.9958 -179.9856 0.01 -0.0094 179.995 179.9884 -0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6186 LenP2D= 21134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.87D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00331 0.00438 0.00457 0.00547 0.01423 0.01788 0.01857 0.02015 0.02078 0.02085 0.02106 0.02112 0.02115 0.02117 0.02120 0.03536 0.03712 0.03930 0.04329 0.04503 0.04765 0.04773 0.04908 0.05217 0.05401 0.05465 0.05526 0.05637 0.06113 0.06873 0.07995 0.08094 0.08144 0.08194 0.08729 0.08853 0.12073 0.13211 0.14381 0.15629 0.16000 0.16000 0.16001 0.16003 0.16012 0.16052 0.16103 0.16200 0.17489 0.20568 0.21990 0.22025 0.22506 0.24893 0.26301 0.26941 0.27417 0.28035 0.28296 0.28837 0.29094 0.31452 0.31752 0.32221 0.32954 0.32999 0.33038 0.33056 0.33101 0.33128 0.33414 0.33741 0.34200 0.34280 0.34643 0.34988 0.35000 0.35022 0.35119 0.35719 0.41503 0.41811 0.44726 0.45673 0.45981 0.49924 RFO step: Lambda=-3.01207667D-09. 1 2 0.00020851 0.00000003 0.00000002 0.00000001 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.94068 2.94118 2.88656 2.09999 2.92894 2.92867 2.91769 2.10286 2.09847 2.09366 2.92249 2.09664 2.09225 2.92298 2.09420 2.09951 2.09761 2.09294 2.68545 2.68037 2.09047 2.09076 2.09263 2.66807 2.07294 2.67239 2.07402 2.67397 2.07175 2.67059 2.07157 2.07095 1.91922 1.95674 1.87312 1.95819 1.86995 1.88213 1.92418 1.94086 1.87982 1.94725 1.87825 1.89079 1.96346 1.90671 1.91181 1.89773 1.92085 1.86033 1.94613 1.90491 1.91215 1.90846 1.92856 1.86156 1.95157 1.91702 1.89828 1.92366 1.90781 1.86318 1.94474 1.90605 1.91839 1.90552 1.92456 1.86263 2.11396 2.10867 2.06056 1.94429 1.94244 1.93111 1.88320 1.88014 1.88002 2.11227 2.08870 2.08221 2.11514 2.07946 2.08859 2.09896 2.09190 2.09233 2.09609 2.09237 2.09472 2.08335 2.09952 2.10032 -0.97260 1.13661 -3.11485 3.11931 -1.05468 0.97706 1.05573 -3.11825 -1.08652 0.96238 -1.14789 3.10291 -3.13035 1.04256 -0.98982 -1.06794 3.10497 1.07259 1.04854 -2.09398 -1.12124 2.01943 3.10677 -0.03575 0.96964 -1.14470 3.10681 3.13892 1.02458 -1.00710 -1.07506 3.09377 1.06210 -0.95660 -3.09801 1.15190 -3.12219 1.01959 -1.01369 1.08908 -1.05233 -3.08561 1.01165 3.11419 -1.07936 -3.11537 -1.01283 1.07681 -1.05094 1.05159 3.14123 -0.97052 1.13595 -3.10936 1.13768 -3.03904 -1.00117 -3.10162 -0.99515 1.04273 0.96779 -1.13899 3.10308 3.10541 0.99863 -1.04248 -1.13515 3.04125 1.00013 -3.14131 -0.00259 0.00118 3.13990 3.14136 0.00092 -0.00113 -3.14157 -0.00028 3.14004 -3.13901 0.00131 0.00017 -3.14032 3.14060 0.00011 -0.00070 3.14006 -3.14102 -0.00026 0.00076 -3.14000 3.14125 0.00049 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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-0.00005 -0.00003 -0.00005 -0.00008 -0.00006 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00007 0.00007 0.00009 0.00004 0.00005 0.00006 0.00005 0.00005 0.00007 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00006 0.00002 0.00001 0.00006 0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 2.94061 2.94116 2.88662 2.09998 2.92899 2.92869 2.91765 2.10286 2.09848 2.09366 2.92247 2.09665 2.09225 2.92296 2.09421 2.09952 2.09761 2.09294 2.68541 2.68038 2.09048 2.09077 2.09264 2.66809 2.07294 2.67237 2.07402 2.67394 2.07175 2.67061 2.07157 2.07095 1.91927 1.95676 1.87315 1.95811 1.86998 1.88208 1.92415 1.94088 1.87981 1.94725 1.87825 1.89081 1.96344 1.90673 1.91184 1.89768 1.92085 1.86033 1.94614 1.90488 1.91216 1.90847 1.92858 1.86155 1.95159 1.91703 1.89823 1.92366 1.90782 1.86318 1.94474 1.90607 1.91839 1.90552 1.92454 1.86263 2.11396 2.10863 2.06059 1.94431 1.94244 1.93112 1.88319 1.88013 1.88001 2.11226 2.08872 2.08220 2.11512 2.07945 2.08862 2.09894 2.09189 2.09235 2.09609 2.09241 2.09469 2.08336 2.09953 2.10029 -0.97260 1.13656 -3.11486 3.11935 -1.05468 0.97709 1.05581 -3.11822 -1.08645 0.96234 -1.14793 3.10290 -3.13038 1.04254 -0.98982 -1.06805 3.10486 1.07251 1.04817 -2.09430 -1.12163 2.01908 3.10641 -0.03606 0.96965 -1.14468 3.10685 3.13892 1.02459 -1.00707 -1.07503 3.09382 1.06216 -0.95662 -3.09805 1.15187 -3.12222 1.01954 -1.01373 1.08903 -1.05240 -3.08567 1.01163 3.11417 -1.07938 -3.11541 -1.01287 1.07677 -1.05097 1.05156 3.14120 -0.97045 1.13602 -3.10928 1.13772 -3.03899 -1.00111 -3.10157 -0.99509 1.04279 0.96778 -1.13902 3.10306 3.10543 0.99863 -1.04248 -1.13513 3.04126 1.00015 -3.14131 -0.00261 0.00114 3.13984 3.14138 0.00093 -0.00107 -3.14152 -0.00029 3.14003 -3.13900 0.00132 0.00013 -3.14034 3.14058 0.00011 -0.00067 3.14006 -3.14099 -0.00025 0.00075 -3.13999 3.14122 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001011 0.000209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.391388e-09 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 3 4 7 14 3 5 8 15 16 17 6 18 19 6 20 21 22 23 9 10 24 25 26 11 27 12 28 13 29 13 30 31 1.5561 1.5564 1.5275 1.1113 1.5499 1.5498 1.544 1.1128 1.1105 1.1079 1.5465 1.1095 1.1072 1.5468 1.1082 1.111 1.11 1.1075 1.4211 1.4184 1.1062 1.1064 1.1074 1.4119 1.097 1.4142 1.0975 1.415 1.0963 1.4132 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 3 3 3 5 5 8 1 1 1 2 2 16 1 1 1 6 6 18 2 2 2 6 6 20 4 4 4 5 5 22 1 1 9 2 2 2 24 24 25 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 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 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 14 7 14 14 5 8 15 8 15 15 2 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 9 10 10 24 25 26 25 26 26 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31 109.9632 112.1129 107.3217 112.1959 107.1401 107.8379 110.2474 111.2029 107.7058 111.5694 107.616 108.3341 112.4978 109.2462 109.5386 108.7316 110.0565 106.5891 111.505 109.1432 109.5583 109.3467 110.4985 106.6595 111.8167 109.8373 108.7632 110.2175 109.3095 106.7525 111.4252 109.2087 109.9154 109.1785 110.2691 106.7209 121.1208 120.8176 118.0616 111.3997 111.2935 110.6443 107.8996 107.7243 107.7174 121.0242 119.674 119.3016 121.1887 119.144 119.6673 120.2614 119.8569 119.8817 120.0972 119.8842 120.0186 119.3669 120.2935 120.3395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 4 7 7 7 14 14 14 3 3 3 7 7 7 14 14 14 3 3 4 4 14 14 5 5 5 8 8 8 15 15 15 3 3 3 8 8 8 15 15 15 3 3 3 5 5 5 15 15 15 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 10 10 1 1 9 9 7 7 27 27 7 7 28 28 9 9 29 29 10 10 30 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 16 17 2 16 17 2 16 17 6 18 19 6 18 19 6 18 19 9 10 9 10 9 10 1 16 17 1 16 17 1 16 17 6 20 21 6 20 21 6 20 21 24 25 26 24 25 26 24 25 26 5 22 23 5 22 23 5 22 23 4 22 23 4 22 23 4 22 23 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 -55.7257 65.1227 -178.4676 178.7231 -60.4284 55.9812 60.4889 -178.6627 -62.253 55.1401 -65.7695 177.7836 -179.356 59.7343 -56.7125 -61.1886 177.9018 61.4549 60.0768 -119.976 -64.2422 115.705 178.0045 -2.0483 55.5565 -65.5866 178.0069 179.847 58.7039 -57.7026 -61.5966 177.2602 60.8538 -54.8093 -177.5027 65.9988 -178.8884 58.4181 -58.0804 62.3996 -60.2939 -176.7923 57.9631 178.4297 -61.8429 -178.4976 -58.031 61.6965 -60.2147 60.2518 179.9793 -55.6067 65.0851 -178.1533 65.184 -174.1242 -57.3626 -177.7096 -57.0178 59.7438 55.4504 -65.2591 177.7935 177.927 57.2175 -59.7299 -65.0396 174.2509 57.3035 -179.9837 -0.1483 0.0678 179.9031 179.9867 0.0526 -0.0645 -179.9987 -0.0162 179.9108 -179.8521 0.0749 0.0095 -179.9272 179.9433 0.0066 -0.0404 179.9121 -179.9673 -0.0148 0.0436 -179.9089 179.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:8,13,11,12,6,5,9,10,4,3,2,7,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3/rA:31CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s7;s7;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.538328 0.000000 1.542424 1.542161 0.000000 1.543342 2.974274 2.538608 0.000000 2.963964 1.542825 2.532072 2.534971 0.000000 2.532705 2.538576 2.962131 1.534202 1.534489 0.000000 1.514394 3.881271 2.515841 2.516243 4.364991 3.874382 0.000000 3.896037 1.532875 2.526992 4.386645 2.529408 3.894284 5.042806 0.000000 2.542548 4.542668 3.104443 3.108185 4.876540 4.532896 1.403764 5.487592 0.000000 2.523153 4.868340 3.584325 3.581073 5.486602 4.863799 1.403561 6.042400 2.421124 0.000000 3.824678 5.887713 4.399904 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2.502845 3.094988 0.000000 3.523776 3.524078 3.979370 2.187516 2.192280 1.107537 4.739450 4.744114 5.272158 5.744529 6.580696 6.968358 7.335147 3.793218 3.811393 4.204212 5.031960 2.500921 2.532696 2.534485 2.506382 1.779371 0.000000 4.261035 2.203179 2.803714 5.062991 3.527463 4.759906 5.245308 1.106229 5.727410 6.119438 6.904509 7.236245 7.586900 4.428792 2.524850 3.115750 2.576618 5.311201 6.079156 3.805673 3.799421 4.970269 5.667269 0.000000 4.775422 2.201957 3.522838 5.067345 2.809691 4.257724 6.059234 1.106382 6.571381 7.058618 7.890682 8.304387 8.676809 4.918540 2.523584 3.796321 3.798395 5.316877 6.085022 2.587723 3.116161 4.469377 4.937374 1.788900 0.000000 4.268293 2.194480 2.823739 4.610954 2.829404 4.255048 5.276111 1.107374 5.436284 6.449741 6.683743 7.535646 7.642268 4.785617 3.097975 2.584613 3.157381 4.532039 5.713763 3.170095 2.588016 4.823164 4.931399 1.787706 1.787752 0.000000 2.776358 4.326229 3.003255 3.073192 4.512779 4.363434 2.183173 5.135829 1.096953 3.432937 2.170866 3.916472 3.439828 3.836056 5.069254 2.370247 3.471059 2.456660 3.583178 5.612331 4.172750 5.131023 4.913174 5.439364 6.130282 4.830851 0.000000 2.758156 4.958019 3.892000 3.840219 5.611927 4.906902 2.175466 6.205965 3.430351 1.097523 3.913829 2.177356 3.441576 2.327773 4.723033 4.575744 3.758518 4.523066 3.666456 6.484921 6.158272 4.711994 5.773100 6.148126 7.023362 6.689290 4.342351 0.000000 4.743637 6.646732 5.172228 5.213701 6.975985 6.670224 3.455349 7.388754 2.176350 3.912623 1.096323 3.436126 2.179428 5.584485 7.262754 4.654848 5.269572 4.694640 5.349662 8.081883 6.665353 7.314675 7.179584 7.474916 8.444539 7.076874 2.494530 5.010143 0.000000 4.740028 7.081737 5.740945 5.706979 7.740566 7.045710 3.456109 8.176089 3.915791 2.178628 3.437246 1.096228 2.179214 4.685706 7.032981 6.088149 5.469239 6.045409 5.412820 8.718709 8.066271 7.035052 7.801288 8.012028 9.121112 8.462279 5.012695 2.503599 4.345346 0.000000 5.480788 7.754120 6.236449 6.239110 8.288148 7.748058 3.953292 8.664462 3.445172 3.444794 2.183500 2.182382 1.095900 5.914433 8.054584 6.127509 6.070912 6.120451 6.084443 9.373940 8.276048 8.083516 8.376282 8.567657 9.716081 8.628253 4.343991 4.348457 2.514012 2.515205 0.000000 1.7377499 0.4018155 0.3786412 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 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= 6168 LenP2D= 21034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.53D-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 -505.182458430627 -505.278246289863 -0.095787859236 -505.473163492871 -0.194917203008 -505.474551011674 -0.001387518803 -505.477573109967 -0.003022098293 -505.477921326654 -0.000348216687 -505.477937166980 -0.000015840326 -505.477825797508 0.000111369471 -505.477825974830 -0.000000177321 -505.477826110628 -0.000000135798 -505.477826204181 -0.000000093553 -505.477826212969 -0.000000008788 -505.477826213239 -0.000000000270 -505.477826213273 -0.000000000034 -505.477826213259 0.000000000013 -505.477826213 15 5.030936603498e+02 -2.724853930452e+03 9.399538429870e+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= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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. 2.21186508e-01 5.52991082e-02 -1.26769588e-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 -0.004304039 0.000649794 -0.001161184 0.003127965 -0.004755825 0.001029907 0.003585644 0.001929712 -0.004897903 0.001033755 0.004921094 -0.000186284 0.002938716 0.002109355 -0.003318762 0.003645707 0.006643372 0.006387397 0.009855735 0.005860798 -0.008026693 0.001492772 -0.000009220 -0.004096728 0.002983937 -0.001837436 0.004159571 -0.000720347 0.001395042 -0.002857094 -0.002067068 -0.004819395 0.008534956 -0.007386366 0.002897038 -0.007431569 -0.009838772 -0.001784153 0.000742906 -0.001289686 -0.002913413 0.005233795 -0.001114638 -0.000939451 0.003508898 0.000906151 0.000183316 0.002954773 -0.000574093 -0.000550234 -0.001929287 0.000326039 -0.001924662 0.000814315 -0.001128474 0.000812596 -0.000598798 0.002211477 0.000191266 -0.001074470 -0.001811794 -0.002204800 0.001672460 -0.000365414 -0.000337124 -0.002284299 0.000390393 0.001199991 0.001143846 -0.002409348 -0.004509832 -0.005483325 0.007407152 0.001537182 -0.001004639 -0.001720414 -0.002462467 0.007144690 0.003295857 -0.001698841 0.004010211 0.003023322 0.002735558 -0.004286580 -0.001927341 -0.002563987 0.004302651 -0.003778984 0.001407276 -0.003637765 -0.005787843 -0.001162549 0.000635004 0.009855735 0.003661983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.481383715962 -505.481397686934 -0.000013970972 -505.481397697087 -0.000000010153 -505.481397744442 -0.000000047355 -505.481397747739 -0.000000003297 -505.481397748216 -0.000000000477 -505.481397748212 0.000000000004 -505.481397748207 0.000000000005 -505.481397748 8 5.026157094390e+02 -2.708321385922e+03 9.319682825121e+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= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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 -9.905760 -9.900481 -9.900421 -9.899300 -9.899032 -9.897349 -9.896920 -9.894407 -9.886243 -9.885861 -9.884016 -9.883771 -9.876873 -0.774015 -0.748701 -0.697472 -0.675736 -0.667041 -0.641424 -0.600665 -0.555694 -0.539224 -0.527079 -0.505386 -0.486672 -0.452547 -0.414370 -0.406737 -0.397625 -0.389227 -0.375645 -0.372402 -0.365402 -0.361613 -0.337195 -0.332680 -0.321773 -0.315721 -0.302054 -0.300488 -0.297124 -0.287515 -0.279654 -0.266481 -0.255576 -0.250065 -0.219338 -0.209370 -0.032067 -0.028928 0.088002 0.090177 0.094919 0.100173 0.104557 0.117935 0.123968 0.131852 0.134772 0.136924 0.142675 0.148708 0.157895 0.167171 0.173677 0.175359 0.182916 0.185290 0.192728 0.195340 0.201581 0.212392 0.218657 0.225870 0.232007 0.238072 0.245097 0.257240 0.265264 0.271962 0.280030 0.282176 0.288775 0.298809 0.304894 0.321660 0.326077 0.344299 0.345790 0.352272 0.355136 0.358980 0.367631 0.374667 0.391789 0.396139 0.402540 0.402979 0.414383 0.428272 0.439864 0.443096 0.454387 0.468797 0.476203 0.489854 0.497738 0.501806 0.512605 0.531727 0.539090 0.571166 0.598137 0.602228 0.620457 0.633268 0.662693 0.677923 0.699133 0.722958 0.772500 0.804722 0.832489 0.856690 0.905554 0.911564 0.929719 0.943706 0.944945 0.984502 1.001773 1.012821 1.037087 1.052495 1.059121 1.076549 1.095094 1.105102 1.135068 1.141389 1.167331 1.188485 1.195897 1.200851 1.220387 1.241119 1.247518 1.294524 1.338213 1.418429 1.449007 1.477821 1.516243 22.339528 22.497610 22.559090 22.563773 22.592847 22.633787 22.653091 22.669466 22.683735 22.690783 22.700187 22.725897 22.786760 15.955086 15.955812 15.955709 15.956325 15.957488 15.954831 15.954600 15.959301 15.958342 15.957598 15.957163 15.957996 15.956908 1.437236 1.340480 1.449275 1.407441 1.599564 1.549561 1.393841 1.437782 1.414315 1.378876 1.390801 1.106467 1.019636 1.027701 1.189827 1.201932 0.976997 1.198413 1.181442 1.124642 1.141575 1.204259 1.062826 1.051639 1.166925 1.239683 1.322146 1.215947 1.163420 1.228105 1.105085 1.364857 1.409974 1.131322 1.236705 1.370306 1.439016 1.062005 0.999106 1.159795 1.576042 1.055386 1.092684 1.083063 1.116099 1.039787 0.997492 1.177907 1.033487 1.224517 1.217413 1.315548 1.295542 1.161927 1.318296 1.203268 1.220000 1.085810 1.149246 1.414966 1.132359 1.407822 1.269676 1.269014 1.258739 1.379497 1.252149 1.356320 1.278753 1.350360 1.556673 1.287937 1.365551 1.650285 1.546196 1.685923 1.451898 1.717672 1.623637 1.460454 1.819384 1.798932 1.576594 1.652194 1.592947 2.073554 2.152399 1.992408 2.185824 1.851474 2.230878 1.842725 1.973972 2.007389 2.211567 2.185346 2.114590 2.163252 2.029633 2.099636 2.193137 2.038468 3.201800 2.042672 1.948030 2.310794 2.311974 1.822374 2.315744 2.334261 2.811315 2.890981 3.032469 3.036792 2.899798 3.030689 3.040073 3.063220 3.027242 3.055857 2.890897 2.785959 2.762903 2.750459 2.687327 2.608586 2.807971 2.592276 2.678499 2.614462 2.729529 2.709920 2.648803 2.726475 2.664007 2.723072 2.784965 2.928770 2.927369 2.991461 57.409312 57.417214 57.411200 57.406217 57.413194 57.404520 57.397718 57.397366 57.366091 57.395664 57.387142 57.390887 57.382129 5.026157094390D+02 PT1263.400S 2018-04-10T10:17:42.000+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 -0.200805 0.014420 -0.496270 -0.456016 -0.422257 -0.417816 0.542379 -0.768991 -0.403513 -0.487554 -0.260910 -0.226256 -0.253752 0.203833 0.198116 0.201195 0.218205 0.203566 0.218880 0.199280 0.190091 0.199314 0.200540 0.218901 0.217570 0.213412 0.233922 0.239130 0.225243 0.225898 0.230245 0.00000 -9.89735 -9.89692 -9.89441 -9.88624 -9.88586 -9.88402 -9.88377 -9.87687 -0.77401 -0.74870 -0.69747 -0.67574 -0.66704 -0.64142 -0.60066 -0.55569 -0.53922 -0.52708 -0.50539 -0.48667 -0.45255 -0.41437 -0.40674 -0.39762 -0.38923 -0.37564 -0.37240 -0.36540 -0.36161 -0.33719 -0.33268 -0.32177 -0.31572 -0.30205 -0.30049 -0.29712 -0.28751 -0.27965 -0.26648 -0.25558 -0.25007 -0.21934 -0.20937 -0.03207 -0.02893 0.08800 0.09018 0.09492 0.10017 0.10456 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-0.13228 0.77161 -0.27220 -1.15812 1.39646 2.67492 1.31186 0.54068 -0.44658 0.57959 -0.74832 -1.98871 -0.09498 0.07236 -0.09727 -0.02235 -0.02037 -0.02663 0.01118 0.03692 0.01311 0.01175 0.01027 -0.07671 -0.03604 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 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 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 1.17431 0.81400 0.71906 0.63869 0.86066 0.86997 0.89555 0.01342 0.07094 0.14634 1.17434 0.81415 0.72334 0.54272 0.85530 0.86617 0.88623 0.01247 0.01170 0.10656 1.17432 0.81415 0.72263 0.64843 0.86376 0.87128 0.91562 0.08074 0.13756 0.24983 1.17432 0.81420 0.72340 0.63487 0.87083 0.89902 0.88069 0.09562 0.19576 0.15641 1.17431 0.81423 0.72327 0.63153 0.89654 0.86898 0.88601 0.16493 0.09264 0.15973 1.17430 0.81423 0.72216 0.63056 0.85844 0.88014 0.91496 0.07392 0.13520 0.20409 1.17443 0.81390 0.75600 0.41566 0.90733 0.79018 0.87429 -0.14768 0.07435 -0.18936 1.17426 0.81429 0.72418 0.71137 0.90350 0.88229 0.91569 0.21343 0.16981 0.24062 1.17437 0.81402 0.75082 0.54349 0.92330 0.80478 0.88803 0.10365 0.21447 0.18024 1.17440 0.81403 0.75172 0.56041 0.91600 0.80594 0.88855 0.09251 0.25226 0.21947 1.17442 0.81412 0.75411 0.53228 0.91492 0.79924 0.88949 -0.00230 0.22613 0.14796 1.17442 0.81414 0.75509 0.52125 0.92109 0.79541 0.88601 0.05976 0.18837 0.10656 1.17442 0.81417 0.75416 0.53530 0.93184 0.79848 0.87333 0.13701 0.18719 0.04305 0.51666 0.28421 0.51619 0.28869 0.51362 0.29592 0.51458 0.27100 0.51432 0.28785 0.51486 0.26914 0.51510 0.28741 0.51258 0.30362 0.51360 0.29220 0.51458 0.28586 0.51105 0.27358 0.51112 0.27527 0.51031 0.28195 0.51732 0.25586 0.51687 0.25182 0.51662 0.26249 0.51654 0.26129 0.51617 0.25785 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 -0.202930 0.007017 -0.478301 -0.445106 -0.412166 -0.407994 0.530893 -0.749446 -0.397171 -0.475280 -0.250363 -0.222089 -0.248954 0.199125 0.195119 0.190463 0.214420 0.197823 0.215997 0.197491 0.183800 0.194196 0.199559 0.215369 0.213618 0.207741 0.226816 0.231314 0.220890 0.222174 0.225977 0.00000 2.21726426e-01 5.98836007e-02 -2.04586854e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5636 0.1522 -0.0520 0.5861 -76.7149 -81.8872 -76.8070 1.3191 0.3425 -3.7162 1.7548 -3.4175 1.6627 1.3191 0.3425 -3.7162 -59.3732 5.3575 -2.6532 -6.4247 -1.5613 -4.6425 -14.4170 -0.2823 0.0132 8.8319 -3136.1195 -637.1129 -413.0827 52.4942 8.1309 14.1076 -28.1149 5.9287 -44.9736 -685.4933 -606.0512 -163.8201 -42.5661 -2.0092 5.0716 0 -505.4813977 3.778E-9 1.096E-5 1.3046498,-2.5408353,1.2361855,0.9807324,0.2546471,-2.7629331 C01 [X(C13H18)] 0.2217264 0.0598836 -0.0204587 @ 0.000036307 -0.000004450 -0.000000376 0.000014518 -0.000026089 -0.000005367 -0.000029271 0.000005342 -0.000002350 0.000003636 0.000000770 -0.000007220 0.000002064 -0.000000246 -0.000002673 0.000006120 -0.000007019 -0.000004920 -0.000022171 0.000000150 0.000020553 -0.000015603 -0.000000077 0.000001968 0.000013582 0.000019675 -0.000010850 -0.000008443 0.000005776 -0.000003116 -0.000018682 0.000016637 -0.000000067 0.000014857 0.000020767 -0.000006292 0.000007958 0.000012394 0.000019237 -0.000002019 -0.000005003 -0.000001356 -0.000003129 -0.000011828 -0.000001104 -0.000003795 -0.000001567 0.000005502 -0.000005808 -0.000005773 0.000002889 0.000005059 0.000001414 -0.000003180 0.000009874 0.000003258 -0.000005400 0.000004422 -0.000014436 -0.000004799 -0.000000787 -0.000011571 -0.000001922 0.000010133 -0.000010383 -0.000008092 0.000011171 -0.000008114 -0.000007212 -0.000011371 -0.000017125 0.000002649 -0.000004905 -0.000019365 -0.000000204 -0.000009076 -0.000014177 0.000005051 -0.000002694 0.000008151 0.000004610 0.000005777 0.000004771 -0.000001141 -0.000002058 0.000020284 0.000006810 -0.000001628 0.000013630 0.000004685 -0.000004037 0.000024203 0.000003689 156.13909999999998 AuxInfo=1/0/N:8,13,11,12,6,5,9,10,4,3,2,7,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3/rA:31CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s7;s7;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000292100 EM64L-G09RevD.01 10-Apr-2018 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:8,13,11,12,6,5,9,10,4,3,2,7,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3/rA:31CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s7;s7;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9302.inp" -scrdir="/scratch/" chk=000292100-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 000292100 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| 0.000351 0.000078 0.049556 0.014010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.587098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 768.2559912861 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:8,13,11,12,6,5,9,10,4,3,2,7,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3/rA:31CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s7;s7;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.582571 0.000000 1.556142 1.549927 0.000000 1.556403 3.002795 2.549074 0.000000 3.001355 1.549788 2.542970 2.555743 0.000000 2.564922 2.564393 2.975037 1.546515 1.546773 0.000000 1.527502 3.940358 2.558204 2.559668 4.426659 3.928402 0.000000 3.948239 1.543977 2.552868 4.429937 2.558331 3.936352 5.110966 0.000000 2.568377 4.607724 3.149346 3.186719 4.964675 4.621927 1.421080 5.556216 0.000000 2.562228 4.955989 3.658188 3.627797 5.562099 4.922749 1.418390 6.141772 2.434687 0.000000 3.869295 5.969768 4.466535 4.493798 6.376382 5.980598 2.465981 6.843307 1.411879 2.816312 0.000000 3.868150 6.245865 4.842433 4.820124 6.855642 6.219256 2.467629 7.330426 2.819582 1.414170 2.441461 0.000000 4.384889 6.680967 5.176714 5.178654 7.207867 6.673477 2.857393 7.640659 2.451370 2.449786 1.415003 1.413217 0.000000 1.111265 2.798242 2.164770 2.162579 3.342000 2.780612 2.146654 4.220671 3.455974 2.599824 4.612463 4.012485 4.840245 0.000000 2.812499 1.112783 2.165558 3.364683 2.164247 2.798961 4.213308 2.168649 5.149722 4.966231 6.467770 6.324942 6.977386 2.568627 0.000000 2.189503 2.177347 1.110463 2.822900 2.814921 3.380214 2.805943 2.771507 2.859149 4.097441 4.152933 5.090107 5.118091 3.086198 3.081668 0.000000 2.191408 2.192616 1.107919 3.510843 3.507737 3.985252 2.774510 2.783141 3.409287 3.579275 4.529637 4.661847 5.064281 2.506137 2.505487 1.778518 0.000000 2.187677 3.413199 2.826583 1.109496 2.837208 2.181641 2.800189 4.620567 2.894258 4.061162 4.174657 5.058689 5.110501 3.082722 4.052180 2.646911 3.831979 0.000000 2.191338 4.008601 3.510101 1.107171 3.518396 2.194708 2.782009 5.485833 3.476964 3.529642 4.585266 4.627976 5.076137 2.498058 4.188726 3.832126 4.353269 1.777958 0.000000 4.007177 2.189888 3.506104 3.517056 1.108203 2.192119 5.479521 2.792481 6.070428 6.544306 7.482291 7.875236 8.288891 4.163768 2.497049 3.825330 4.353461 3.846221 4.361721 0.000000 3.413363 2.178044 2.819160 2.836155 1.111013 2.182513 4.630196 2.774079 4.845728 5.918547 6.225553 7.097302 7.233332 4.034160 3.081337 2.635501 3.827423 2.666192 3.846852 1.781078 0.000000 2.842253 2.844951 3.391055 2.180232 2.180066 1.110008 4.242754 4.265811 5.196880 4.974394 6.511223 6.337247 7.006019 2.601426 2.624097 4.066857 4.225618 3.093998 2.505611 2.502844 3.094987 0.000000 3.523776 3.524077 3.979369 2.187516 2.192280 1.107536 4.739449 4.744114 5.272158 5.744528 6.580696 6.968357 7.335146 3.793217 3.811392 4.204212 5.031959 2.500920 2.532695 2.534485 2.506382 1.779370 0.000000 4.261035 2.203180 2.803714 5.062992 3.527463 4.759906 5.245309 1.106229 5.727410 6.119438 6.904509 7.236245 7.586901 4.428792 2.524850 3.115750 2.576618 5.311201 6.079156 3.805673 3.799421 4.970270 5.667268 0.000000 4.775422 2.201957 3.522838 5.067346 2.809691 4.257724 6.059234 1.106382 6.571380 7.058617 7.890681 8.304387 8.676809 4.918540 2.523584 3.796320 3.798394 5.316878 6.085022 2.587724 3.116161 4.469377 4.937374 1.788899 0.000000 4.268294 2.194481 2.823739 4.610954 2.829405 4.255048 5.276111 1.107373 5.436284 6.449740 6.683743 7.535646 7.642268 4.785617 3.097975 2.584613 3.157381 4.532039 5.713764 3.170096 2.588017 4.823164 4.931399 1.787707 1.787752 0.000000 2.776358 4.326229 3.003255 3.073192 4.512779 4.363434 2.183174 5.135829 1.096954 3.432938 2.170867 3.916473 3.439828 3.836056 5.069254 2.370247 3.471060 2.456661 3.583178 5.612331 4.172750 5.131024 4.913173 5.439364 6.130282 4.830850 0.000000 2.758156 4.958019 3.892000 3.840219 5.611927 4.906902 2.175465 6.205965 3.430350 1.097523 3.913829 2.177356 3.441575 2.327773 4.723034 4.575743 3.758519 4.523067 3.666457 6.484921 6.158273 4.711995 5.773100 6.148126 7.023362 6.689290 4.342351 0.000000 4.743637 6.646732 5.172229 5.213700 6.975986 6.670224 3.455349 7.388754 2.176350 3.912623 1.096323 3.436126 2.179428 5.584485 7.262754 4.654849 5.269572 4.694640 5.349662 8.081883 6.665353 7.314675 7.179583 7.474916 8.444539 7.076874 2.494531 5.010143 0.000000 4.740028 7.081736 5.740945 5.706979 7.740566 7.045710 3.456109 8.176089 3.915791 2.178628 3.437246 1.096228 2.179215 4.685706 7.032981 6.088149 5.469240 6.045409 5.412820 8.718708 8.066271 7.035052 7.801288 8.012028 9.121111 8.462279 5.012695 2.503599 4.345346 0.000000 5.480788 7.754120 6.236450 6.239110 8.288148 7.748058 3.953291 8.664462 3.445171 3.444795 2.183500 2.182382 1.095900 5.914433 8.054584 6.127509 6.070912 6.120451 6.084443 9.373940 8.276048 8.083517 8.376281 8.567657 9.716080 8.628253 4.343991 4.348457 2.514012 2.515206 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:8,13,11,12,6,5,9,10,4,3,2,7,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,12.3/rA:31CCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s1;s2;s7;s7;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7377499 0.4018155 0.3786412 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= 6168 LenP2D= 21034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.53D-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 -505.202658850950 -505.293216242967 -0.090557392017 -505.477226988075 -0.184010745108 -505.478386048452 -0.001159060377 -505.480977772097 -0.002591723646 -505.481266778366 -0.000289006268 -505.481283253388 -0.000016475022 -505.481439218858 -0.000155965470 -505.481439143034 0.000000075823 -505.481439455647 -0.000000312613 -505.481439499626 -0.000000043978 -505.481439511396 -0.000000011771 -505.481439511539 -0.000000000143 -505.481439511559 -0.000000000020 -505.481439511557 0.000000000002 -505.481439512 15 5.026153561469e+02 -2.708320665421e+03 9.319678784768e+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= 2.31D+02 9.04D+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= 5.21D+01 1.96D+00. 93 vectors produced by pass 2 Test12= 5.90D-15 1.04D-09 XBig12= 1.82D-01 5.68D-02. 93 vectors produced by pass 3 Test12= 5.90D-15 1.04D-09 XBig12= 2.73D-05 7.35D-04. 43 vectors produced by pass 4 Test12= 5.90D-15 1.04D-09 XBig12= 7.64D-09 9.06D-06. 3 vectors produced by pass 5 Test12= 5.90D-15 1.04D-09 XBig12= 2.95D-13 4.53D-08. 1 vectors produced by pass 6 Test12= 5.90D-15 1.04D-09 XBig12= 2.31D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.132 5.175 102.903 1.219 -7.510 122.265 272.193 15.270 158.083 2.961 -26.305 249.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1533.100S 2018-04-10T10:24:12.000+02:00 -9.90578 -9.90050 -9.90044 -9.89931 -9.89903 -9.89737 -9.89694 -9.89440 -9.88625 -9.88586 -9.88401 -9.88377 -9.87687 -0.77402 -0.74870 -0.69748 -0.67574 -0.66705 -0.64143 -0.60066 -0.55570 -0.53923 -0.52708 -0.50539 -0.48667 -0.45256 -0.41437 -0.40674 -0.39763 -0.38923 -0.37565 -0.37240 -0.36540 -0.36162 -0.33720 -0.33268 -0.32179 -0.31572 -0.30206 -0.30049 -0.29713 -0.28752 -0.27966 -0.26648 -0.25558 -0.25007 -0.21934 -0.20937 -0.03208 -0.02894 0.08797 0.09018 0.09492 0.10017 0.10455 0.11792 0.12397 0.13185 0.13477 0.13692 0.14267 0.14871 0.15789 0.16717 0.17368 0.17536 0.18292 0.18529 0.19273 0.19534 0.20158 0.21239 0.21865 0.22586 0.23200 0.23806 0.24509 0.25723 0.26526 0.27195 0.27999 0.28217 0.28867 0.29879 0.30485 0.32164 0.32607 0.34429 0.34579 0.35227 0.35513 0.35897 0.36762 0.37467 0.39179 0.39613 0.40249 0.40274 0.41439 0.42827 0.43985 0.44310 0.45437 0.46879 0.47621 0.48985 0.49773 0.50179 0.51259 0.53172 0.53909 0.57114 0.59812 0.60220 0.62050 0.63328 0.66277 0.67792 0.69913 0.72294 0.77248 0.80473 0.83247 0.85668 0.90550 0.91156 0.92971 0.94367 0.94495 0.98449 1.00178 1.01283 1.03711 1.05251 1.05912 1.07655 1.09505 1.10510 1.13507 1.14132 1.16732 1.18848 1.19589 1.20085 1.22037 1.24112 1.24749 1.29452 1.33820 1.41841 1.44900 1.47782 1.51625 22.33951 22.49761 22.55908 22.56375 22.59285 22.63378 22.65309 22.66946 22.68373 22.69077 22.70019 22.72590 22.78674 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 -0.202580 0.006933 -0.478337 -0.445264 -0.412194 -0.408022 0.530660 -0.749365 -0.397256 -0.475218 -0.250350 -0.222050 -0.248938 0.199079 0.195125 0.190458 0.214423 0.197851 0.216028 0.197506 0.183829 0.194211 0.199560 0.215348 0.213602 0.207725 0.226840 0.231351 0.220892 0.222169 0.225984 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 -0.003501 0.202058 -0.073456 -0.031384 -0.030859 -0.014251 0.530660 -0.112691 -0.170416 -0.243867 -0.029458 0.000119 -0.022954 0.00000 2.21287116e-01 5.45221127e-02 -3.48493305e-02 1.75131992e+02 5.17519508e+00 1.02903334e+02 1.21903646e+00 -7.50992863e+00 1.22265022e+02 -8.0761 -0.0009 -0.0005 -0.0004 8.9256 14.7306 38.3914 83.2003 89.1436 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 37.0926 83.1237 89.1227 149.8161 201.8330 220.6973 245.8390 265.1139 296.6522 327.0677 401.2734 405.6956 427.6491 473.0899 505.8711 535.1218 614.2334 618.1986 706.7511 765.6744 767.4779 800.5198 846.2499 851.9641 863.4508 877.9006 893.7165 920.7505 939.4199 973.0929 977.2001 978.8042 990.4640 991.7678 1027.0431 1050.1527 1070.3730 1073.9240 1091.6891 1103.0773 1142.1224 1158.9538 1170.5722 1187.9779 1208.2090 1209.7736 1255.1737 1257.1441 1266.8789 1289.3414 1304.8095 1318.6551 1327.4764 1333.7115 1340.5079 1349.6027 1358.5949 1383.2334 1384.7856 1441.2325 1454.4755 1461.0077 1465.4370 1471.8782 1474.2901 1476.7688 1482.9422 1591.2073 1612.6261 2939.9939 2951.5014 2956.6220 2961.9257 2964.1426 2966.1278 2972.2909 3018.7214 3025.3782 3027.4879 3039.5607 3060.0365 3064.7892 3112.1721 3116.1099 3130.5711 3140.8000 3159.9317 3.5252 3.3319 3.1356 2.3084 1.1118 2.2446 2.9997 3.9908 2.1596 2.7059 3.5153 2.8113 1.7424 2.8917 2.0664 2.8648 5.0306 5.8548 1.6472 2.0529 1.8993 3.3557 1.4192 1.2490 1.6438 2.3410 1.9395 1.5520 1.8297 1.4047 1.6626 1.5256 5.5520 1.3365 2.1947 1.7380 1.1607 1.6072 2.3001 2.6446 2.1061 2.1006 1.0558 1.1119 1.4181 2.1034 1.5327 1.3218 1.2491 1.3620 1.2657 1.3010 1.3337 1.4211 1.4996 1.5615 1.5758 1.9720 2.0206 2.1344 1.0904 1.0920 1.0877 1.0890 1.0856 1.0613 2.1245 5.9505 6.1575 1.0802 1.0732 1.0669 1.0599 1.0622 1.0413 1.0637 1.0978 1.1007 1.0986 1.1029 1.0990 1.0993 1.0864 1.0860 1.0909 1.0959 1.1014 0.0029 0.0136 0.0147 0.0305 0.0267 0.0644 0.1068 0.1653 0.1120 0.1705 0.3335 0.2726 0.1878 0.3813 0.3116 0.4833 1.1182 1.3183 0.4848 0.7091 0.6591 1.2670 0.5988 0.5341 0.7220 1.0630 0.9127 0.7752 0.9514 0.7837 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