Gaussian 09 GINC-KIMIK2080 CBGUSER 000297933 EM64L-G09RevD.01 21-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:6,7,13,4,5,11,12,2,3,9,10,1,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3/rA:31CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s8;s8;s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13470.inp" -scrdir="/scratch/" chk=000297933.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297933 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 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 2 3 8 14 4 15 16 5 17 18 6 19 20 7 21 22 7 23 24 25 26 9 10 11 27 12 28 13 29 13 30 31 1.544 1.5434 1.518 1.1215 1.5345 1.1083 1.1081 1.5348 1.1084 1.1053 1.5348 1.1083 1.1082 1.5337 1.1078 1.1083 1.5353 1.1077 1.1061 1.108 1.1077 1.4041 1.4031 1.3967 1.0883 1.3979 1.0881 1.3989 1.0885 1.3978 1.0885 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 1 4 4 15 1 1 1 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 1 1 9 8 8 11 8 8 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 8 14 8 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 9 10 10 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31 113.7146 108.9942 107.2913 110.6477 107.4702 108.5443 115.2564 109.8197 108.0386 108.3802 109.5122 105.3825 112.1642 109.5031 110.2354 108.7342 110.1884 105.8029 114.8673 109.2633 108.3959 109.2891 109.2016 105.3968 113.8679 109.6529 108.9701 109.6348 108.8354 105.5398 112.5666 109.0887 110.2852 108.8546 110.1653 105.6277 113.7976 108.8537 109.5416 109.134 109.5454 105.6448 121.0195 119.7652 119.2149 120.3299 119.8356 119.8345 120.3197 120.0728 119.6075 120.2287 119.8622 119.909 120.2297 119.8123 119.958 119.677 120.143 120.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 8 8 8 14 14 14 2 2 2 8 8 8 14 14 14 2 2 3 3 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 10 10 1 1 9 9 8 8 27 27 8 8 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 9 10 9 10 9 10 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 31 40.9026 -81.824 163.7252 164.8565 42.1298 -72.321 -77.7934 159.48 45.0291 -90.6164 148.5734 32.5671 146.3301 25.52 -90.4864 27.9771 -92.833 151.1606 -71.1264 108.626 54.6233 -125.6244 172.3203 -7.9273 37.8352 -85.3717 160.2586 161.3263 38.1193 -76.2503 -84.1988 152.5943 38.2246 74.7815 -48.4617 -163.5224 -163.9654 72.7914 -42.2692 -48.4285 -171.6717 73.2676 -89.4387 149.6213 34.0382 33.7544 -87.1856 157.2314 148.5733 27.6333 -87.9497 -56.4697 -178.417 66.5221 66.7833 -55.164 -170.2248 -178.2405 59.8123 -55.2486 74.7106 -163.4973 -48.2792 -164.2155 -42.4234 72.7947 -48.8331 72.9591 -171.8228 179.8449 -0.2007 0.0912 -179.9543 -179.8175 0.1951 -0.0607 179.9519 -0.0647 179.9471 179.9809 -0.0074 0.0034 -179.985 179.9909 0.0024 0.0065 -179.9935 179.9948 -0.0053 0.024 -179.9759 -179.9876 0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6202 LenP2D= 21270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.37D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00284 0.00424 0.00609 0.00646 0.01386 0.01789 0.01856 0.02012 0.02077 0.02087 0.02107 0.02113 0.02115 0.02118 0.02121 0.03140 0.03354 0.03536 0.04253 0.04459 0.04634 0.04637 0.04725 0.05097 0.05253 0.05510 0.05659 0.06142 0.06944 0.07752 0.08200 0.08427 0.08491 0.08868 0.08903 0.08972 0.09010 0.12495 0.12608 0.12847 0.13957 0.15485 0.15997 0.16000 0.16001 0.16016 0.16029 0.17091 0.19730 0.21642 0.22004 0.22074 0.23525 0.24840 0.27060 0.27507 0.27998 0.28727 0.28947 0.29092 0.29813 0.31364 0.32177 0.32768 0.32780 0.32786 0.32793 0.32806 0.32815 0.32831 0.32875 0.32931 0.32950 0.33479 0.34279 0.34991 0.35006 0.35025 0.35132 0.36095 0.41616 0.41786 0.45133 0.45694 0.46080 0.47482 RFO step: Lambda=-5.10390131D-08. 1 2 3 0.00186383 0.00000184 0.00000000 0.00000112 0.00000012 0.00000012 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 2.95397 2.94983 2.89279 2.09730 2.93477 2.09476 2.09480 2.92909 2.09243 2.09637 2.93240 2.09587 2.09449 2.92454 2.09848 2.09612 2.93078 2.09472 2.09655 2.09631 2.09852 2.68542 2.67961 2.66814 2.07342 2.67301 2.07414 2.67444 2.07179 2.67070 2.07163 2.07095 1.98308 1.90923 1.87398 1.96693 1.85660 1.86730 2.03393 1.89516 1.87587 1.89159 1.91178 1.84666 1.97244 1.89458 1.93018 1.88499 1.92068 1.85655 2.02910 1.91128 1.87637 1.88058 1.91243 1.84574 2.02770 1.88423 1.90078 1.90513 1.88687 1.85138 1.97615 1.89623 1.92722 1.88215 1.92581 1.85120 2.02543 1.88825 1.90270 1.90595 1.88081 1.85335 2.11241 2.10905 2.06160 2.11197 2.08660 2.08459 2.11440 2.08004 2.08873 2.09864 2.09193 2.09261 2.09622 2.09210 2.09486 2.08353 2.09967 2.09998 0.70050 -1.44041 2.85264 2.91531 0.77439 -1.21574 -1.34742 2.79484 0.80471 -1.53564 2.65695 0.62643 2.56328 0.47268 -1.55784 0.52236 -1.56823 2.68443 -1.31380 1.81056 0.91012 -2.24871 2.94468 -0.21415 0.66328 -1.47251 2.81328 2.80606 0.67026 -1.32713 -1.47018 2.67721 0.67982 1.25421 -0.89144 -2.89427 -2.93288 1.20465 -0.79817 -0.91307 -3.05872 1.22164 -1.50251 2.69017 0.66679 0.64933 -1.44118 2.81862 2.64956 0.55905 -1.46433 -0.91666 -3.06498 1.20994 1.21803 -0.93029 -2.93856 -3.05867 1.07619 -0.93208 1.21183 -2.93232 -0.92633 -2.97281 -0.83377 1.17221 -0.95823 1.18081 -3.09639 3.12894 -0.02094 0.00412 3.13743 -3.12624 0.01960 -0.00140 -3.13874 -0.00447 3.13681 -3.13778 0.00349 -0.00100 -3.13910 3.13632 -0.00178 0.00197 3.14124 -3.13930 -0.00004 0.00073 -3.13854 3.13882 -0.00044 0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 -0.00002 -0.00008 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00008 -0.00002 -0.00002 0.00001 0.00000 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-0.00266 -0.00337 -0.00018 -0.00009 -0.00020 -0.00036 -0.00027 -0.00038 -0.00012 -0.00004 -0.00015 0.00071 0.00090 0.00065 0.00064 0.00084 0.00058 0.00072 0.00091 0.00066 -0.00032 -0.00044 -0.00052 -0.00042 -0.00054 -0.00062 -0.00025 -0.00037 -0.00045 -0.00116 -0.00086 -0.00111 -0.00124 -0.00095 -0.00119 -0.00101 -0.00072 -0.00096 0.00106 0.00082 0.00116 0.00097 0.00073 0.00107 0.00108 0.00083 0.00117 -0.00063 -0.00054 0.00006 0.00015 0.00061 0.00073 -0.00007 0.00004 0.00000 -0.00002 -0.00009 -0.00011 0.00004 0.00006 -0.00008 -0.00006 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 2.95424 2.94975 2.89272 2.09727 2.93471 2.09473 2.09475 2.92919 2.09243 2.09635 2.93237 2.09583 2.09446 2.92460 2.09847 2.09605 2.93079 2.09468 2.09660 2.09624 2.09851 2.68535 2.67959 2.66812 2.07340 2.67290 2.07416 2.67437 2.07177 2.67070 2.07162 2.07095 1.98317 1.90895 1.87400 1.96725 1.85651 1.86724 2.03381 1.89509 1.87594 1.89157 1.91172 1.84689 1.97235 1.89452 1.93035 1.88507 1.92047 1.85667 2.02909 1.91123 1.87632 1.88056 1.91245 1.84588 2.02737 1.88439 1.90076 1.90507 1.88702 1.85154 1.97607 1.89608 1.92738 1.88238 1.92562 1.85126 2.02496 1.88833 1.90270 1.90592 1.88110 1.85351 2.11254 2.10891 2.06159 2.11198 2.08659 2.08459 2.11441 2.08001 2.08875 2.09861 2.09192 2.09265 2.09621 2.09213 2.09484 2.08355 2.09969 2.09994 0.70046 -1.44030 2.85248 2.91553 0.77477 -1.21564 -1.34741 2.79501 0.80461 -1.53569 2.65689 0.62617 2.56328 0.47267 -1.55805 0.52232 -1.56829 2.68417 -1.31662 1.80703 0.90744 -2.25210 2.94202 -0.21752 0.66311 -1.47260 2.81307 2.80570 0.66999 -1.32752 -1.47030 2.67717 0.67967 1.25491 -0.89054 -2.89362 -2.93224 1.20549 -0.79759 -0.91235 -3.05781 1.22230 -1.50283 2.68973 0.66626 0.64891 -1.44172 2.81800 2.64931 0.55868 -1.46478 -0.91782 -3.06584 1.20883 1.21678 -0.93124 -2.93975 -3.05969 1.07548 -0.93303 1.21290 -2.93150 -0.92517 -2.97184 -0.83305 1.17328 -0.95715 1.18163 -3.09522 3.12830 -0.02149 0.00418 3.13758 -3.12563 0.02033 -0.00147 -3.13870 -0.00447 3.13679 -3.13787 0.00338 -0.00096 -3.13904 3.13624 -0.00184 0.00193 3.14122 -3.13932 -0.00003 0.00075 -3.13854 3.13882 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.009036 0.001864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408241e-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 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 2 3 8 14 4 15 16 5 17 18 6 19 20 7 21 22 7 23 24 25 26 9 10 11 27 12 28 13 29 13 30 31 1.5632 1.561 1.5308 1.1098 1.553 1.1085 1.1085 1.55 1.1073 1.1094 1.5518 1.1091 1.1084 1.5476 1.1105 1.1092 1.5509 1.1085 1.1094 1.1093 1.1105 1.4211 1.418 1.4119 1.0972 1.4145 1.0976 1.4153 1.0963 1.4133 1.0963 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 2 2 2 3 3 8 1 1 1 4 4 15 1 1 1 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 1 1 9 8 8 11 8 8 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 8 14 8 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 9 10 10 11 27 27 12 28 28 13 29 29 13 30 30 12 31 31 113.6222 109.3909 107.3711 112.6968 106.3754 106.9882 116.5357 108.5844 107.4796 108.3799 109.5371 105.8057 113.0126 108.5512 110.5913 108.0019 110.0468 106.3724 116.2591 109.5082 107.5081 107.7493 109.5742 105.753 116.1785 107.9584 108.9068 109.1559 108.1098 106.0765 113.2252 108.6459 110.4218 107.8395 110.341 106.0657 116.0486 108.1887 109.0164 109.2028 107.7625 106.189 121.0321 120.8398 118.121 121.0067 119.5532 119.4384 121.1464 119.1777 119.6754 120.2433 119.8588 119.8979 120.1043 119.8685 120.0269 119.3778 120.3021 120.32 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 8 8 8 14 14 14 2 2 2 8 8 8 14 14 14 2 2 3 3 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 10 10 1 1 9 9 8 8 27 27 8 8 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 9 10 9 10 9 10 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 11 27 11 27 12 28 12 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 40.136 -82.5296 163.4442 167.035 44.3694 -69.6568 -77.2017 160.1328 46.1065 -87.9855 152.2321 35.8917 146.8649 27.0825 -89.2579 29.9292 -89.8532 153.8064 -75.2751 103.7373 52.1461 -128.8414 168.7175 -12.27 38.0032 -84.3689 161.1889 160.7752 38.4031 -76.0391 -84.235 153.3929 38.9506 71.8607 -51.0758 -165.8294 -168.0419 69.0216 -45.732 -52.3152 -175.2516 69.9947 -86.0874 154.1353 38.2041 37.2037 -82.5737 161.4951 151.8087 32.0313 -83.8999 -52.5206 -175.6103 69.3244 69.7877 -53.302 -168.3672 -175.249 61.6613 -53.404 69.4329 -168.0094 -53.0747 -170.3295 -47.7718 67.1629 -54.9025 67.6552 -177.4101 179.2749 -1.2 0.2363 179.7615 -179.1206 1.123 -0.0801 -179.8365 -0.256 179.7258 -179.7817 0.2001 -0.0574 -179.8574 179.6979 -0.1022 0.113 179.9797 -179.8688 -0.0021 0.0417 -179.825 179.8414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:6,7,13,4,5,11,12,2,3,9,10,1,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3/rA:31CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s8;s8;s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.544018 0.000000 1.543378 2.585111 0.000000 2.600075 1.534477 2.984561 0.000000 2.554381 3.404113 1.534785 3.233233 0.000000 2.979197 2.586683 3.075931 1.534792 2.570911 0.000000 3.232987 3.402684 2.571517 2.553669 1.533696 1.535289 0.000000 1.517959 2.492758 2.517627 3.883639 3.802861 4.477203 4.700372 0.000000 2.544051 3.157932 3.046604 4.473771 4.546970 5.331902 5.425715 1.404052 0.000000 2.527353 3.483260 3.637183 4.903332 4.668569 5.310439 5.635562 1.403080 2.421375 0.000000 3.826709 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7.868707 7.828550 8.458579 4.025592 4.333537 3.848479 5.276026 4.305555 2.639852 2.349672 3.865567 4.324240 0.000000 2.984376 2.764180 3.410688 2.200058 2.862931 1.109448 2.198268 4.407980 5.518297 4.968010 6.808719 6.372145 7.179317 2.497577 3.828885 2.887240 4.359066 3.916448 3.076417 2.697752 2.767374 3.881529 1.772081 0.000000 4.217402 4.434674 3.551539 3.527435 2.167359 2.183492 1.109321 5.697091 6.538000 6.517077 7.907967 7.893893 8.512197 3.972104 5.272058 5.043736 4.324286 3.864421 3.648211 4.285593 2.447344 2.485750 2.410733 2.578280 0.000000 3.832023 3.786244 2.954807 2.756433 2.179041 2.165478 1.110487 5.252619 5.761460 6.370376 7.165296 7.667721 8.017078 4.070766 4.317421 4.661856 3.847805 2.741552 2.358579 3.594769 3.087115 2.444492 2.516989 3.094462 1.775018 0.000000 2.774590 3.218696 2.885472 4.313810 4.429566 5.291233 5.240447 2.182057 1.097205 3.432527 2.172592 3.916883 3.441119 3.816385 2.633749 3.940547 2.815042 2.593718 4.133401 5.057315 4.952707 4.884496 6.271529 5.560857 6.288866 5.256376 0.000000 2.760973 3.662363 3.999129 4.967544 4.739853 5.180487 5.593408 2.175523 3.430860 1.097587 3.914613 2.177789 3.442055 2.336121 4.175461 3.342634 4.006858 4.840231 5.696257 5.541423 4.256418 5.589619 6.170521 4.536131 6.244586 6.382574 4.341635 0.000000 4.745520 5.262188 5.121979 6.592760 6.650458 7.599480 7.626408 3.455242 2.176421 3.913367 1.096342 3.436594 2.179841 5.568345 4.615398 5.623914 4.717789 5.031554 6.536234 7.195453 6.954736 7.049813 8.604498 7.683454 8.634427 7.728997 2.497016 5.010941 0.000000 4.742977 5.549114 5.829110 7.042978 6.867944 7.528444 7.879759 3.455544 3.915964 2.178777 3.437703 1.096261 2.179383 4.684837 5.643132 5.225572 5.519286 6.488567 7.626897 7.547898 6.483986 7.562812 8.536685 6.982892 8.608976 8.541775 5.013133 2.503847 4.345916 0.000000 5.483407 6.170184 6.263528 7.692734 7.630327 8.505617 8.702709 3.952690 3.445297 3.445071 2.183813 2.182223 1.095898 5.904260 5.822163 6.137899 5.802869 6.570927 7.967755 8.227775 7.572376 8.160721 9.544436 8.258194 9.598345 9.092446 4.345818 4.348747 2.514678 2.515093 0.000000 1.9015313 0.3984631 0.3871287 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= 164 164 164 165 165 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 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= 6177 LenP2D= 21118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.02D-03 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 -505.171317276981 -505.258480356925 -0.087163079944 -505.457899788463 -0.199419431538 -505.459933496442 -0.002033707979 -505.462769834645 -0.002836338203 -505.463192548067 -0.000422713422 -505.463212839086 -0.000020291019 -505.463441901274 -0.000229062189 -505.463442079872 -0.000000178598 -505.463442256554 -0.000000176682 -505.463442324156 -0.000000067602 -505.463442327727 -0.000000003571 -505.463442328131 -0.000000000403 -505.463442328196 -0.000000000065 -505.463442328199 -0.000000000003 -505.463442328 15 5.030929056400e+02 -2.732960813062e+03 9.440454772323e+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. -2.43246721e-01 1.10796092e-02 -1.37890613e-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 0.004383403 0.001916380 0.004451889 0.002474360 0.007637448 -0.004666411 0.001426417 -0.006399304 0.001890690 -0.002968033 0.006435877 -0.007388303 -0.003976089 -0.009938672 -0.000382127 -0.008349059 0.004014748 -0.000612321 -0.007336175 -0.003076562 0.006855903 -0.011173044 0.004378763 0.007988043 -0.002392857 -0.001377302 -0.004433324 -0.000001033 0.001595465 0.002812733 0.003213127 -0.004139012 -0.008542530 0.006650313 0.003639312 0.007878357 0.010070543 -0.000272016 -0.000191816 0.003564668 -0.003326656 -0.006338802 0.000916222 -0.000985793 0.000704462 0.000580940 0.000084726 0.000620951 -0.000139725 0.001524422 0.000781681 -0.001106734 -0.001133794 -0.002038630 -0.001820484 -0.000545097 0.000848443 0.001165920 0.000346544 -0.000890187 0.001428834 0.001171957 0.000611293 -0.000981599 -0.000784788 -0.000237661 -0.000677413 -0.000510576 -0.000421916 0.000128827 0.000614981 0.001721041 -0.000428782 -0.000770555 0.001271664 0.000371272 0.000833989 -0.001634077 -0.003122484 -0.002208434 -0.004319392 -0.003627369 0.001921758 0.004319688 0.002459277 -0.002076036 -0.004309841 0.003321790 0.001717088 0.003953091 0.005944966 -0.000288860 -0.000302591 0.011173044 0.003907850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -505.467797672013 -505.467925944641 -0.000128272628 -505.467926109670 -0.000000165029 -505.468069775591 -0.000143665920 -505.468070166927 -0.000000391337 -505.468070164649 0.000000002279 -505.468070224915 -0.000000060267 -505.468070230030 -0.000000005115 -505.468070230249 -0.000000000218 -505.468070230274 -0.000000000025 -505.468070230 10 5.025890426700e+02 -2.712281863282e+03 9.340146970164e+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. (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 -9.905282 -9.900111 -9.900077 -9.898813 -9.897939 -9.896944 -9.896376 -9.885881 -9.885423 -9.885138 -9.885035 -9.884920 -9.884651 -0.772498 -0.738927 -0.696991 -0.677732 -0.666553 -0.649771 -0.579530 -0.575107 -0.539873 -0.523630 -0.495682 -0.481517 -0.452523 -0.415752 -0.406856 -0.400573 -0.388790 -0.381866 -0.371105 -0.364349 -0.352730 -0.346807 -0.331167 -0.321065 -0.313589 -0.309685 -0.293408 -0.281287 -0.279533 -0.271364 -0.260409 -0.257628 -0.256691 -0.218735 -0.209094 -0.031965 -0.028165 0.084508 0.087673 0.097355 0.101419 0.102963 0.109687 0.122761 0.128647 0.132110 0.136711 0.141979 0.145881 0.157037 0.160916 0.165424 0.173316 0.176489 0.182716 0.189805 0.205429 0.209786 0.217765 0.228240 0.231397 0.235704 0.240168 0.254356 0.260602 0.273264 0.278700 0.287775 0.290399 0.303733 0.305455 0.310671 0.318798 0.327772 0.334097 0.342704 0.349600 0.355283 0.365581 0.377991 0.379631 0.392727 0.397040 0.404153 0.419597 0.421617 0.427253 0.431601 0.438427 0.451635 0.455127 0.473169 0.497940 0.501020 0.504588 0.510598 0.521617 0.547144 0.560937 0.590090 0.595217 0.616796 0.628261 0.634898 0.655779 0.682098 0.703986 0.751820 0.776339 0.789552 0.871200 0.910015 0.915687 0.933320 0.939339 0.950648 0.981268 0.993077 0.997680 1.031530 1.045795 1.068078 1.109269 1.115837 1.120372 1.122870 1.133538 1.148628 1.172797 1.175427 1.190676 1.214180 1.248386 1.286208 1.347534 1.354928 1.401378 1.466590 1.498428 1.548355 22.338975 22.504686 22.548546 22.563936 22.582299 22.619974 22.655835 22.678841 22.688502 22.689625 22.703677 22.733778 22.788302 15.954991 15.955976 15.955649 15.956329 15.957636 15.954835 15.954682 15.958462 15.957988 15.959189 15.958314 15.957891 15.957737 1.451541 1.327581 1.439251 1.381402 1.598967 1.557321 1.438580 1.385259 1.405440 1.466416 1.196728 1.287305 0.998145 1.032678 1.175575 1.049779 1.205684 1.089055 1.124409 1.176112 1.179943 1.069775 1.076223 1.173713 1.015620 1.311038 1.324126 1.224646 1.292843 1.144868 1.203217 1.365528 1.322240 1.134289 1.229545 1.368433 1.438202 1.027291 1.197605 1.058487 0.968180 1.505883 0.986156 1.105001 1.102295 1.147485 1.128485 1.117661 1.157687 1.170209 1.281908 1.271428 1.244408 1.321395 1.367079 1.306461 1.284467 1.186366 1.106142 1.284107 1.302644 1.227031 1.194979 1.170783 1.250781 1.231967 1.356315 1.431308 1.355698 1.279852 1.397639 1.346566 1.470677 1.268978 1.503427 1.617143 1.443990 1.549552 1.887925 1.487906 1.509184 1.811356 1.881940 2.071441 2.030606 2.308090 1.796461 2.055990 1.966449 1.987036 2.140258 2.236523 2.034762 2.113859 1.749056 1.942947 2.332649 1.708209 2.067321 1.775643 2.246056 1.738404 2.885736 2.175407 2.081235 2.165996 2.250875 1.994008 2.392002 2.173658 3.015296 2.881134 2.979760 2.936948 2.965514 3.048534 3.073151 3.064549 2.993857 2.982500 3.100425 2.942707 2.608320 2.727517 2.646897 2.597289 2.735343 2.664814 2.686039 2.637397 2.601751 2.803818 2.725257 2.753008 2.758393 2.828777 2.846461 2.854920 2.887258 3.013683 57.409457 57.420166 57.411640 57.406441 57.410148 57.406347 57.395472 57.383192 57.395412 57.384873 57.381892 57.389158 57.382097 5.025890426700D+02 PT1180.700S 2018-04-21T04:20:11.000+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 -0.170761 -0.477275 -0.426231 -0.406060 -0.428457 -0.365796 -0.400488 0.499701 -0.382057 -0.480952 -0.257174 -0.226494 -0.254273 0.194107 0.226758 0.214859 0.213391 0.191835 0.195842 0.204734 0.197853 0.201411 0.194196 0.191881 0.201004 0.193775 0.235782 0.237477 0.225407 0.225946 0.230061 0.00000 -9.89694 -9.89638 -9.88588 -9.88542 -9.88514 -9.88503 -9.88492 -9.88465 -0.77250 -0.73893 -0.69699 -0.67773 -0.66655 -0.64977 -0.57953 -0.57511 -0.53987 -0.52363 -0.49568 -0.48152 -0.45252 -0.41575 -0.40686 -0.40057 -0.38879 -0.38187 -0.37110 -0.36435 -0.35273 -0.34681 -0.33117 -0.32107 -0.31359 -0.30968 -0.29341 -0.28129 -0.27953 -0.27136 -0.26041 -0.25763 -0.25669 -0.21874 -0.20909 -0.03197 -0.02817 0.08451 0.08767 0.09735 0.10142 0.10296 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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 1.17432 0.81398 0.72009 0.64800 0.85793 0.85847 0.90376 -0.00318 0.05341 0.14227 1.17434 0.81415 0.72524 0.63441 0.86671 0.88421 0.89186 0.09678 0.19690 0.17782 1.17431 0.81418 0.72308 0.65233 0.88192 0.87094 0.89922 0.10682 0.13263 0.16188 1.17431 0.81423 0.72365 0.62828 0.85448 0.91705 0.87696 0.07785 0.17564 0.15050 1.17432 0.81421 0.72424 0.62633 0.85875 0.90060 0.88715 0.06973 0.18326 0.18152 1.17431 0.81424 0.72455 0.62767 0.90014 0.86522 0.88402 0.12676 0.10700 0.13920 1.17433 0.81425 0.72600 0.61330 0.87905 0.85613 0.90984 0.16178 0.07619 0.18323 1.17444 0.81387 0.75607 0.42047 0.90753 0.78182 0.87867 -0.15768 0.11465 -0.17173 1.17438 0.81402 0.75066 0.54478 0.92295 0.80010 0.89238 0.05894 0.23184 0.18684 1.17440 0.81402 0.75158 0.55664 0.91934 0.79711 0.89390 0.09735 0.24770 0.21108 1.17442 0.81412 0.75403 0.53082 0.91950 0.78986 0.89387 0.01410 0.22146 0.13470 1.17442 0.81414 0.75525 0.52066 0.92042 0.78923 0.89247 0.03234 0.21425 0.11004 1.17442 0.81417 0.75406 0.53546 0.93519 0.79105 0.87765 0.14048 0.19492 0.03146 0.51798 0.29088 0.51561 0.26269 0.51561 0.27351 0.51414 0.27954 0.51386 0.29843 0.51495 0.29336 0.51498 0.28455 0.51405 0.29328 0.51482 0.28510 0.51549 0.29416 0.51372 0.29678 0.51517 0.28702 0.51403 0.29749 0.51692 0.25385 0.51678 0.25363 0.51662 0.26252 0.51654 0.26143 0.51619 0.25819 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 -0.169058 -0.462424 -0.417307 -0.392958 -0.420104 -0.363122 -0.394105 0.481884 -0.376889 -0.463119 -0.246881 -0.223211 -0.248871 0.191140 0.221703 0.210879 0.206324 0.187710 0.191697 0.200474 0.192679 0.200073 0.190355 0.189503 0.197810 0.188479 0.229236 0.229595 0.220859 0.222028 0.225620 0.00000 -2.54762043e-01 9.30621362e-03 -9.26491492e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6475 0.0237 -0.0235 0.6484 -76.2341 -81.6161 -76.7302 -0.0354 0.0599 3.4525 1.9594 -3.4226 1.4633 -0.0354 0.0599 3.4525 55.5954 -0.1004 1.4894 1.2204 -0.0400 0.2599 14.3794 0.0573 0.2243 9.0925 -3128.5410 -528.6464 -429.2792 -5.8971 1.9304 -3.8895 13.0672 0.8386 35.9520 -660.7308 -604.0038 -159.2622 34.6353 3.0454 1.4852 0 -505.4680702 9.655E-9 2.132E-5 1.4567406,-2.5446511,1.0879105,-0.0262842,0.0445007,2.5668541 C01 [X(C13H18)] -0.254762 0.0093062 -0.0092649 @ 0.000022166 -0.000031002 0.000035011 0.000009439 0.000085297 -0.000037399 0.000020717 -0.000009903 -0.000040386 -0.000024229 -0.000012875 -0.000016541 0.000000105 -0.000030045 0.000057492 0.000014268 0.000009265 0.000033766 -0.000063572 -0.000017880 -0.000032272 -0.000014707 -0.000013815 -0.000006959 0.000016727 0.000015922 0.000020753 0.000044614 0.000003965 -0.000035446 0.000002426 0.000016366 -0.000003353 -0.000035843 0.000004502 -0.000006276 -0.000026758 -0.000001057 -0.000023767 0.000005666 -0.000022056 -0.000009672 -0.000025265 -0.000014338 0.000006436 -0.000026512 -0.000007995 0.000008772 0.000010280 0.000007963 0.000007527 -0.000015447 0.000001744 0.000007545 -0.000000190 -0.000011906 0.000020439 0.000002624 -0.000003136 0.000024402 0.000002193 0.000013025 0.000002325 0.000020772 0.000013946 -0.000004137 0.000020162 -0.000000983 -0.000003839 0.000010627 -0.000015609 0.000035424 0.000026466 0.000006600 -0.000001747 0.000014082 -0.000017825 0.000000921 -0.000002730 0.000004339 -0.000008242 -0.000004582 0.000001160 0.000003453 -0.000007951 0.000008942 -0.000010162 0.000003402 0.000004711 -0.000013248 0.000001049 0.000012681 -0.000010816 156.13909999999998 AuxInfo=1/0/N:6,7,13,4,5,11,12,2,3,9,10,1,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3/rA:31CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s8;s8;s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000297933 EM64L-G09RevD.01 21-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:6,7,13,4,5,11,12,2,3,9,10,1,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3/rA:31CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s8;s8;s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13995.inp" -scrdir="/scratch/" chk=000297933-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297933 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| 0.000298 0.000080 0.055079 0.017152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.091153e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.2100469871 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:6,7,13,4,5,11,12,2,3,9,10,1,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3/rA:31CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s8;s8;s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.563171 0.000000 1.560982 2.614511 0.000000 2.650370 1.553011 3.040759 0.000000 2.594404 3.427153 1.550005 3.263902 0.000000 3.075168 2.636707 3.162305 1.551758 2.628375 0.000000 3.291406 3.438772 2.629474 2.590623 1.547602 1.550900 0.000000 1.530801 2.525034 2.573724 3.946168 3.874076 4.580556 4.783296 0.000000 2.570147 3.238175 3.101077 4.585842 4.616436 5.468228 5.539081 1.421065 0.000000 2.565067 3.495591 3.732984 4.946022 4.788797 5.411626 5.732356 1.417987 2.435086 0.000000 3.871538 4.504568 4.442567 5.923586 5.934633 6.836074 6.930916 2.465787 1.411916 2.817039 0.000000 3.871095 4.695227 4.909198 6.209207 6.073657 6.793219 7.089852 2.467046 2.819723 1.414493 2.441859 0.000000 4.387512 5.113514 5.202416 6.629676 6.566291 7.414262 7.612782 2.856794 2.451395 2.450205 1.415251 1.413274 0.000000 1.109844 2.170526 2.155290 3.016607 2.585661 2.965980 3.261381 2.137261 3.440970 2.598086 4.598284 4.008197 4.830174 0.000000 2.185578 1.108499 3.036466 2.173995 4.133090 3.537107 4.207407 2.626607 2.837540 3.736000 4.022080 4.702115 4.824535 3.061360 0.000000 2.171008 1.108521 3.524337 2.189085 4.215292 3.090214 4.170137 2.814693 3.708310 3.365965 4.782095 4.522170 5.127040 2.376686 1.768327 0.000000 2.182317 3.501913 1.107266 4.126955 2.165496 4.220585 3.539759 2.593488 2.923859 3.622429 4.079631 4.611329 4.804068 2.680642 3.787268 4.324799 0.000000 2.210291 2.713550 1.109351 2.921673 2.193632 3.373086 2.841353 3.081508 3.185639 4.419798 4.544071 5.485676 5.541884 3.053298 2.802746 3.783413 1.774597 0.000000 3.104076 2.189130 3.034167 1.109084 3.333681 2.165027 2.646909 4.318032 4.660642 5.510763 6.017968 6.701640 6.922381 3.705644 2.375286 3.065959 4.085656 2.530009 0.000000 3.543000 2.162399 4.127270 1.108356 4.331988 2.188340 3.488555 4.686613 5.298355 5.566280 6.549447 6.769877 7.202599 3.832222 2.585913 2.363451 5.198073 3.962935 1.768046 0.000000 2.745209 3.774617 2.167269 3.799844 1.110466 2.959005 2.180839 3.916681 4.901050 4.521942 6.123628 5.827638 6.524676 2.293168 4.629485 4.328103 2.534111 3.092113 4.135134 4.793882 0.000000 3.526726 4.420809 2.178781 4.196115 1.109218 3.550129 2.166247 4.629543 5.179200 5.567038 6.436140 6.756823 7.138240 3.594030 4.999146 5.276065 2.395254 2.584898 4.050804 5.265461 1.773610 0.000000 4.161460 3.521419 4.215031 2.176367 3.541825 1.108480 2.165027 5.647633 6.502699 6.451459 7.868706 7.828550 8.458580 4.025592 4.333537 3.848478 5.276025 4.305554 2.639852 2.349672 3.865566 4.324240 0.000000 2.984376 2.764180 3.410688 2.200058 2.862931 1.109448 2.198267 4.407980 5.518297 4.968011 6.808719 6.372144 7.179318 2.497577 3.828885 2.887240 4.359065 3.916448 3.076417 2.697753 2.767374 3.881528 1.772081 0.000000 4.217402 4.434674 3.551539 3.527435 2.167359 2.183491 1.109321 5.697090 6.537999 6.517077 7.907967 7.893892 8.512197 3.972104 5.272058 5.043735 4.324285 3.864421 3.648211 4.285593 2.447343 2.485750 2.410733 2.578279 0.000000 3.832023 3.786243 2.954807 2.756433 2.179041 2.165477 1.110486 5.252619 5.761459 6.370376 7.165295 7.667720 8.017078 4.070766 4.317421 4.661855 3.847804 2.741551 2.358579 3.594769 3.087114 2.444492 2.516989 3.094461 1.775018 0.000000 2.774590 3.218695 2.885472 4.313809 4.429566 5.291234 5.240447 2.182058 1.097206 3.432528 2.172593 3.916884 3.441120 3.816385 2.633749 3.940547 2.815042 2.593718 4.133400 5.057315 4.952707 4.884495 6.271529 5.560857 6.288865 5.256375 0.000000 2.760973 3.662363 3.999129 4.967544 4.739853 5.180487 5.593409 2.175523 3.430860 1.097587 3.914613 2.177788 3.442055 2.336121 4.175461 3.342634 4.006858 4.840231 5.696258 5.541423 4.256419 5.589619 6.170521 4.536132 6.244586 6.382574 4.341635 0.000000 4.745519 5.262187 5.121979 6.592759 6.650458 7.599480 7.626407 3.455242 2.176420 3.913367 1.096342 3.436594 2.179841 5.568345 4.615398 5.623914 4.717789 5.031553 6.536233 7.195453 6.954736 7.049813 8.604497 7.683454 8.634427 7.728996 2.497016 5.010941 0.000000 4.742977 5.549113 5.829109 7.042977 6.867943 7.528444 7.879759 3.455544 3.915964 2.178776 3.437703 1.096262 2.179383 4.684837 5.643132 5.225572 5.519286 6.488567 7.626897 7.547897 6.483986 7.562811 8.536685 6.982892 8.608975 8.541774 5.013134 2.503846 4.345917 0.000000 5.483407 6.170184 6.263527 7.692733 7.630327 8.505617 8.702709 3.952690 3.445297 3.445070 2.183813 2.182223 1.095897 5.904260 5.822163 6.137899 5.802869 6.570927 7.967755 8.227775 7.572376 8.160721 9.544436 8.258194 9.598344 9.092445 4.345819 4.348746 2.514678 2.515093 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:6,7,13,4,5,11,12,2,3,9,10,1,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,6.3,7.3,10.3,11.3,13.3/rA:31CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;s1;s8;s8;s9;s10;s11s12;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9015311 0.3984631 0.3871287 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= 6177 LenP2D= 21118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.02D-03 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 -505.194065563358 -505.277692862187 -0.083627298829 -505.463315026138 -0.185622163951 -505.465093973591 -0.001778947452 -505.467353723620 -0.002259750030 -505.467683534103 -0.000329810483 -505.467704312822 -0.000020778718 -505.468023912822 -0.000319600000 -505.468024039954 -0.000000127132 -505.468024257992 -0.000000218037 -505.468024332290 -0.000000074299 -505.468024342670 -0.000000010380 -505.468024343213 -0.000000000543 -505.468024343274 -0.000000000061 -505.468024343265 0.000000000009 -505.468024343 15 5.025893352830e+02 -2.712282136945e+03 9.340147303320e+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= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 402652704 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= 2.32D+02 8.76D+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= 5.19D+01 1.82D+00. 93 vectors produced by pass 2 Test12= 5.90D-15 1.04D-09 XBig12= 1.82D-01 6.54D-02. 93 vectors produced by pass 3 Test12= 5.90D-15 1.04D-09 XBig12= 2.95D-05 1.13D-03. 42 vectors produced by pass 4 Test12= 5.90D-15 1.04D-09 XBig12= 7.16D-09 9.24D-06. 3 vectors produced by pass 5 Test12= 5.90D-15 1.04D-09 XBig12= 2.55D-13 4.56D-08. 1 vectors produced by pass 6 Test12= 5.90D-15 1.04D-09 XBig12= 1.91D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.213 -0.041 98.875 0.030 -4.472 123.967 274.221 -0.467 152.234 -1.098 -15.570 253.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1445.200S 2018-04-21T04:26:28.000+02:00 -9.90528 -9.90011 -9.90008 -9.89881 -9.89793 -9.89694 -9.89638 -9.88588 -9.88542 -9.88513 -9.88502 -9.88491 -9.88465 -0.77250 -0.73892 -0.69699 -0.67773 -0.66655 -0.64977 -0.57953 -0.57511 -0.53987 -0.52363 -0.49568 -0.48152 -0.45252 -0.41575 -0.40686 -0.40057 -0.38879 -0.38186 -0.37110 -0.36435 -0.35273 -0.34681 -0.33117 -0.32107 -0.31359 -0.30969 -0.29341 -0.28129 -0.27953 -0.27136 -0.26041 -0.25763 -0.25669 -0.21874 -0.20909 -0.03196 -0.02817 0.08452 0.08768 0.09736 0.10142 0.10296 0.10969 0.12277 0.12866 0.13211 0.13671 0.14198 0.14588 0.15704 0.16092 0.16542 0.17332 0.17649 0.18272 0.18980 0.20543 0.20979 0.21776 0.22824 0.23140 0.23570 0.24018 0.25437 0.26060 0.27327 0.27871 0.28776 0.29040 0.30373 0.30546 0.31067 0.31881 0.32778 0.33410 0.34271 0.34960 0.35529 0.36558 0.37801 0.37964 0.39273 0.39703 0.40415 0.41960 0.42162 0.42728 0.43160 0.43844 0.45164 0.45514 0.47317 0.49794 0.50102 0.50462 0.51060 0.52163 0.54714 0.56094 0.59011 0.59522 0.61684 0.62827 0.63494 0.65580 0.68212 0.70401 0.75183 0.77637 0.78958 0.87121 0.91002 0.91569 0.93332 0.93934 0.95065 0.98127 0.99308 0.99769 1.03153 1.04580 1.06809 1.10927 1.11585 1.12037 1.12287 1.13354 1.14863 1.17280 1.17542 1.19067 1.21420 1.24838 1.28621 1.34754 1.35492 1.40138 1.46659 1.49843 1.54836 22.33898 22.50469 22.54855 22.56393 22.58230 22.61998 22.65584 22.67885 22.68850 22.68963 22.70368 22.73378 22.78830 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 -0.168758 -0.462563 -0.417392 -0.392851 -0.420293 -0.362997 -0.393917 0.481962 -0.376965 -0.463069 -0.246924 -0.223177 -0.248888 0.191056 0.221709 0.210881 0.206318 0.187722 0.191631 0.200443 0.192715 0.200104 0.190307 0.189413 0.197787 0.188425 0.229208 0.229591 0.220873 0.222018 0.225633 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 0.022298 -0.029973 -0.023352 -0.000777 -0.027474 0.016722 -0.007705 0.481962 -0.147757 -0.233478 -0.026051 -0.001159 -0.023255 0.00000 2.54649603e-01 -1.23730682e-02 -6.08345886e-03 1.76213189e+02 -4.09794443e-02 9.88747457e+01 2.97463057e-02 -4.47197837e+00 1.23966598e+02 -0.0006 0.0000 0.0003 5.4067 9.2073 12.5351 27.6723 65.4558 90.3410 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 25.4170 65.4100 90.3089 149.0381 185.4370 227.2063 255.4743 294.8899 320.6454 371.4796 398.6027 402.3693 464.7412 506.5606 530.6177 609.2229 617.1869 706.1290 720.3498 762.6489 767.1160 817.7261 825.5221 851.4025 858.1410 870.2488 897.1603 918.6079 949.2117 973.0653 989.8918 991.6557 1002.2014 1017.9964 1028.1691 1037.1228 1053.8351 1076.1108 1127.8407 1135.0766 1170.0200 1174.0892 1177.9870 1186.8512 1201.2106 1218.5867 1244.3726 1255.3463 1277.1689 1288.6553 1311.7491 1324.2989 1334.8622 1336.3688 1347.9549 1350.4500 1357.8362 1362.5001 1386.0001 1441.1352 1461.7803 1464.1781 1467.1221 1468.7923 1473.4616 1481.3522 1483.3901 1591.3711 1612.2555 2952.1778 2957.6240 2961.1098 2962.4944 2967.3885 2972.7447 2974.5875 3006.2070 3012.6714 3017.6192 3025.1430 3029.1470 3038.1743 3110.8924 3114.5897 3129.5245 3139.8618 3159.5348 3.3959 3.0769 3.8241 1.8967 3.1127 3.0109 2.9373 2.3138 2.3993 2.4213 2.9898 2.8184 1.7831 2.0780 3.0232 3.8936 6.2185 1.6734 1.8262 2.1169 2.4098 1.7138 1.4798 1.2553 2.4285 2.1150 2.4480 1.5323 2.2753 1.3873 6.2429 1.3075 1.5126 2.1690 2.0364 1.3985 2.4987 1.5799 2.2835 2.5630 1.0997 1.3661 1.3037 1.1165 1.4621 1.8973 1.2326 1.3811 1.1909 1.3146 1.2203 1.3049 1.4082 1.2972 1.3550 1.4790 1.4853 1.4360 4.5434 2.0978 1.0822 1.0837 1.0892 1.0974 1.0966 2.1242 1.1086 5.9390 6.1492 1.0591 1.0645 1.0668 1.0677 1.0639 1.0696 1.0646 1.0969 1.0995 1.0974 1.1006 1.1017 1.1016 1.0867 1.0862 1.0908 1.0959 1.1014 0.0013 0.0078 0.0184 0.0248 0.0631 0.0916 0.1130 0.1186 0.1453 0.1969 0.2799 0.2688 0.2269 0.3142 0.5015 0.8514 1.3956 0.4916 0.5583 0.7254 0.8355 0.6752 0.5942 0.5361 1.0537 0.9437 1.1609 0.7618 1.2078 0.7740 3.6042 0.7576 0.8951 1.3244 1.2684 0.8863 1.6350 1.0779 1.7114 1.9456 0.8870 1.1095 1.0659 0.9266 1.2430 1.6600 1.1246 1.2824 1.1445 1.2862 1.2372 1.3483 1.4784 1.3650 1.4506 1.5891 1.6135 1.5706 5.1423 2.5670 1.3624 1.3688 1.3813 1.3949 1.4027 2.7465 1.4372 8.8614 9.4176 5.4382 5.4866 5.5111 5.5208 5.5195 5.5693 5.5501 5.8407 5.8794 5.8878 5.9345 5.9558 5.9913 6.1960 6.2083 6.2946 6.3655 6.4779 0.0483 0.0196 0.3177 0.0367 0.0642 0.3757 0.5923 0.1988 0.1051 0.1030 0.1494 0.0539 0.4792 1.1967 14.3076 1.7626 0.1793 54.0062 1.7428 33.5332 14.9236 3.2574 7.4981 0.1019 1.2571 1.2770 4.8973 1.0219 4.5413 0.0622 0.1053 0.0694 3.1725 0.8842 5.9890 2.3593 0.2642 9.7250 1.7392 0.8736 0.0239 1.1451 3.7234 0.0114 0.4456 0.8351 1.8628 1.1298 1.4696 0.1601 0.7763 1.1793 0.5486 1.0992 0.2196 1.0087 0.2227 0.2719 0.2125 8.7907 2.1038 10.2320 4.2356 8.7789 11.9201 20.8159 12.8724 1.8232 12.5692 27.4542 37.7766 18.7139 11.9422 24.2380 28.9990 44.2783 85.5537 7.3377 64.0258 64.4461 44.9586 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