Gaussian 09 GINC-KIMIK2133 CBGUSER 000033155 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.1311 0 1 AuxInfo=1/0/N:11,12,8,9,5,6,10,13,3,4,7,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.2,12.1/rA:35NN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13966.inp" -scrdir="/scratch/" chk=000033155.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033155 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 7 13 5 14 15 6 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 33 34 35 1.458 1.4641 1.4641 1.1603 1.5277 1.0977 1.093 1.5276 1.0978 1.0933 1.5291 1.0972 1.0939 1.5291 1.0972 1.0938 1.5266 1.0941 1.0985 1.5204 1.0964 1.0962 1.5204 1.0964 1.0962 1.4696 1.0936 1.0963 1.0945 1.0947 1.0947 1.0944 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 4 1 1 1 5 5 14 1 1 1 6 6 16 3 3 3 8 8 18 4 4 4 9 9 20 1 1 1 10 10 22 5 5 5 11 11 24 6 6 6 12 12 26 7 7 7 13 13 28 8 8 8 30 30 31 9 9 9 33 33 34 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 7 7 5 14 15 14 15 15 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 110.6166 110.6153 110.2796 110.3268 111.6377 111.939 110.3054 104.4894 107.8887 110.3287 111.5151 111.6265 110.1612 104.8184 108.1662 111.1884 110.3355 111.9495 109.747 105.7591 107.7039 111.1892 110.4417 112.0044 109.8294 105.3214 107.8836 110.3585 111.7002 111.4066 105.4052 110.2996 107.4714 111.5097 109.9556 109.8889 109.0672 109.102 107.2127 111.511 109.9665 109.8667 109.08 109.0981 107.214 110.9546 112.6717 110.5991 104.8794 109.7745 107.7593 110.2434 111.0734 110.9978 108.0381 108.0671 108.312 110.2432 111.0691 111.0003 108.0339 108.0688 108.3166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 2 2 13 13 10 10 31 31 -1 -2 180.1108 estimate D2E/DX2|estimate D2E/DX2 179.9711 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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 14 15 5 14 15 6 16 17 6 16 17 10 22 23 10 22 23 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -177.5027 59.4675 -61.5991 60.0059 -63.0239 175.9094 57.3101 -65.4508 173.4318 179.9973 57.2365 -63.881 -179.9995 -63.0873 57.1168 57.3125 174.2247 -65.5712 179.1271 57.1138 -62.8211 -57.0692 -179.0825 60.9826 58.6462 -63.367 176.6981 179.1319 56.9398 -63.3314 -57.3184 -179.5105 60.2183 58.8291 -63.3629 176.3659 178.5491 57.4407 -60.3439 -59.0965 179.7951 62.0104 56.8174 -64.2909 177.9244 178.555 57.4222 -60.3572 -58.8988 179.9684 62.189 57.0306 -64.1022 178.1184 -179.4442 -62.188 58.4856 59.8033 177.0595 -62.267 -55.9162 61.34 -177.9864 179.6406 -60.6371 59.9308 -58.7346 60.9877 -178.4445 58.0761 177.7984 -61.6337 179.6118 -60.6741 59.8984 -58.7403 60.9738 -178.4537 58.077 177.791 -61.6365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6856 LenP2D= 22320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.84D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00246 0.00311 0.00384 0.00399 0.00448 0.00485 0.00496 0.00599 0.00961 0.02435 0.03543 0.03569 0.03574 0.03635 0.04229 0.04374 0.04719 0.04830 0.04857 0.04878 0.04888 0.05176 0.05549 0.05551 0.05559 0.05611 0.05614 0.05635 0.05709 0.06072 0.07447 0.08178 0.08347 0.08391 0.08399 0.08447 0.09153 0.09583 0.09691 0.12156 0.12190 0.12238 0.12245 0.12737 0.12951 0.13316 0.15865 0.15990 0.16000 0.16000 0.16007 0.16030 0.16051 0.16479 0.19482 0.20323 0.21445 0.21853 0.21899 0.21955 0.22192 0.23047 0.24671 0.27325 0.29466 0.29581 0.29671 0.30103 0.30307 0.30366 0.31845 0.33339 0.33792 0.33930 0.33999 0.34001 0.34068 0.34085 0.34094 0.34105 0.34184 0.34274 0.34278 0.34280 0.34296 0.34302 0.34337 0.34378 0.34408 0.34431 0.34602 0.34660 0.35459 0.37168 0.37747 0.39593 0.40863 1.23609 RFO step: Lambda=-6.68301097D-08. 1 2 3 0.00213788 0.00000238 0.00000000 0.00000161 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.81114 2.81145 2.79152 2.25601 2.91610 2.11605 2.09014 2.91678 2.11547 2.09324 2.92197 2.09266 2.09618 2.92156 2.09297 2.09532 2.94522 2.08595 2.10869 2.91751 2.09656 2.09652 2.91766 2.09655 2.09676 2.78232 2.09050 2.08842 2.08893 2.09076 2.09044 2.08889 2.09075 2.09042 1.98234 1.98337 1.98103 1.97670 1.94489 1.88016 1.91058 1.89166 1.85482 1.97347 1.94215 1.89057 1.91037 1.89140 1.85101 1.96370 1.89385 1.92231 1.92262 1.90123 1.85717 1.96574 1.89491 1.91769 1.92235 1.90484 1.85507 1.92857 1.90598 1.96668 1.89060 1.90541 1.86413 1.96765 1.90842 1.90806 1.91086 1.91078 1.85464 1.96685 1.90878 1.90924 1.91138 1.91005 1.85412 1.96679 1.91751 1.89594 1.89991 1.91560 1.86539 1.94547 1.93725 1.93753 1.88106 1.88174 1.87804 1.94564 1.93733 1.93730 1.88133 1.88161 1.87787 3.12605 3.16128 -2.63232 1.48758 -0.54051 1.35116 -0.81212 -2.84021 1.37700 -0.78144 -2.80962 -2.60534 1.51940 -0.50877 -2.53011 -0.45223 1.61629 1.45273 -2.75258 -0.68405 -3.11512 1.03615 -0.99032 -0.93320 -3.06512 1.19159 1.08284 -1.04908 -3.07555 -3.10534 1.04419 -0.97783 -0.92951 -3.06317 1.19800 1.08175 -1.05191 -3.07392 -3.13243 1.02086 -1.00289 -1.01687 3.13642 1.11267 1.01403 -1.11587 -3.13962 -3.13026 1.02265 -1.00135 -1.01215 3.14076 1.11676 1.01816 -1.11212 -3.13612 -3.11661 -0.99482 1.04005 1.07939 -3.08200 -1.04713 -0.94435 1.17744 -3.07087 -3.13942 -1.04233 1.04564 -1.01090 1.08618 -3.10903 1.01577 3.11285 -1.08236 -3.14104 -1.04344 1.04422 -1.01223 1.08537 -3.11015 1.01370 3.11130 -1.08422 -0.00002 0.00006 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00006 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 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 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00013 0.00010 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 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1.96685 1.89063 1.90563 1.86413 1.96764 1.90843 1.90800 1.91089 1.91078 1.85466 1.96692 1.90882 1.90913 1.91139 1.91003 1.85414 1.96695 1.91735 1.89609 1.89989 1.91547 1.86539 1.94546 1.93724 1.93752 1.88108 1.88174 1.87804 1.94564 1.93732 1.93729 1.88135 1.88160 1.87787 3.12629 3.16101 -2.63407 1.48594 -0.54224 1.35022 -0.81296 -2.84113 1.37779 -0.78077 -2.80888 -2.60548 1.51914 -0.50896 -2.53187 -0.45421 1.61423 1.45187 -2.75365 -0.68522 -3.11520 1.03613 -0.99035 -0.93345 -3.06530 1.19140 1.08271 -1.04915 -3.07563 -3.10752 1.04205 -0.97999 -0.93167 -3.06529 1.19585 1.07958 -1.05404 -3.07608 -3.13336 1.01988 -1.00387 -1.01791 3.13534 1.11159 1.01301 -1.11693 -3.14068 -3.13176 1.02107 -1.00292 -1.01376 3.13907 1.11509 1.01662 -1.11374 -3.13772 -3.11586 -0.99411 1.04075 1.08055 -3.08088 -1.04602 -0.94333 1.17843 -3.06989 -3.13923 -1.04213 1.04583 -1.01067 1.08642 -3.10880 1.01603 3.11313 -1.08209 -3.14099 -1.04338 1.04428 -1.01208 1.08553 -3.11000 1.01386 3.11147 -1.08406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.009965 0.002138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.524118e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 7 13 5 14 15 6 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 33 34 35 1.4876 1.4878 1.4772 1.1938 1.5431 1.1198 1.1061 1.5435 1.1195 1.1077 1.5462 1.1074 1.1092 1.546 1.1076 1.1088 1.5585 1.1038 1.1159 1.5439 1.1094 1.1094 1.544 1.1094 1.1096 1.4723 1.1062 1.1051 1.1054 1.1064 1.1062 1.1054 1.1064 1.1062 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 4 1 1 1 5 5 14 1 1 1 6 6 16 3 3 3 8 8 18 4 4 4 9 9 20 1 1 1 10 10 22 5 5 5 11 11 24 6 6 6 12 12 26 7 7 7 13 13 28 8 8 8 30 30 31 9 9 9 33 33 34 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 7 7 5 14 15 14 15 15 6 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 113.58 113.6388 113.5044 113.2567 111.4338 107.7253 109.468 108.3843 106.2734 113.0716 111.2771 108.3219 109.4563 108.3694 106.0551 112.5119 108.5096 110.1401 110.1581 108.9327 106.4081 112.6286 108.5701 109.8756 110.1425 109.1391 106.2879 110.4988 109.2045 112.6822 108.3231 109.172 106.8067 112.7379 109.3443 109.3236 109.4845 109.4799 106.263 112.6922 109.3651 109.3913 109.5142 109.438 106.2335 112.6887 109.8653 108.6296 108.8568 109.7559 106.8791 111.4672 110.9963 111.0121 107.7768 107.8156 107.6037 111.4768 111.0006 110.999 107.7924 107.8084 107.5942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 2 13 10 31 -1 179.1097 -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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 14 15 5 14 15 6 16 17 6 16 17 10 22 23 10 22 23 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -150.8207 85.2321 -30.9689 77.416 -46.5312 -162.7322 78.8963 -44.7734 -160.9791 -149.2748 87.0555 -29.1502 -144.9645 -25.9108 92.6068 83.2353 -157.7109 -39.1933 -178.4831 59.3669 -56.7412 -53.4685 -175.6185 68.2734 62.0423 -60.1078 -176.2159 -177.9228 59.8276 -56.0253 -53.2572 -175.5068 68.6403 61.9798 -60.2698 -176.1227 -179.4751 58.4908 -57.4616 -58.2622 179.7037 63.7513 58.0996 -63.9345 -179.8869 -179.3507 58.5933 -57.3734 -57.9918 179.9522 63.9855 58.336 -63.72 -179.6867 -178.5685 -56.9989 59.5906 61.8446 -176.5858 -59.9962 -54.1072 67.4624 -175.9481 -179.8753 -59.7214 59.9109 -57.9202 62.2337 -178.1341 58.1995 178.3534 -62.0144 -179.9681 -59.7849 59.8296 -57.9962 62.1869 -178.1986 58.081 178.2641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:11,12,8,9,5,6,10,13,3,4,7,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.2,12.1/rA:35NN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850104 0.000000 1.458015 5.863859 0.000000 1.464056 5.304497 2.402606 0.000000 2.450979 6.003551 1.527732 3.758136 0.000000 2.455819 6.793615 2.844900 1.527622 4.233840 0.000000 1.464072 3.482090 2.402601 2.402672 2.870252 3.759457 0.000000 3.806857 7.331040 2.522071 4.923940 1.529115 5.136489 4.280109 0.000000 3.812351 7.576026 4.264009 2.521956 5.716366 1.529071 4.924555 6.546675 0.000000 2.455403 2.629919 3.756256 2.841544 4.266774 4.249210 1.526569 5.740540 5.148087 0.000000 4.971670 7.847581 3.875734 6.238725 2.520828 6.527464 5.202395 1.520376 7.983072 6.583914 0.000000 4.976572 9.041971 5.175635 3.875685 6.541051 2.520866 6.239731 7.158407 1.520442 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5.386304 5.672508 1.105144 6.005702 6.669494 2.118756 4.445101 4.614976 4.592982 3.487239 3.746166 3.400688 3.901472 4.861965 2.489682 3.098237 5.785628 6.008074 6.297558 5.600457 1.776251 0.000000 6.038110 9.172837 4.766300 7.192696 3.536740 7.445687 6.573634 2.203330 8.803541 7.536467 1.105415 9.378704 8.383859 4.892472 4.933734 7.338508 8.110071 3.832414 3.810666 7.619599 6.684139 5.870638 7.286436 2.526800 2.528481 8.846941 9.586424 8.293390 7.091313 0.000000 5.265309 7.654776 4.275798 6.625191 2.838380 7.077635 5.492615 2.198116 8.557596 6.260884 1.106380 9.280944 6.947809 4.467257 4.803976 6.939283 7.379004 3.173105 2.607121 7.100016 6.535948 4.661847 6.291786 2.547951 3.107745 8.735143 9.178922 7.134291 5.750381 1.786844 0.000000 5.274859 8.461897 4.271518 6.449048 2.840034 6.503777 5.921088 2.198190 7.935301 6.609844 1.106213 8.389449 7.579104 4.788128 4.439755 6.845533 7.310349 2.631378 3.160799 6.455062 5.792529 5.358612 6.821873 3.107753 2.546585 8.186709 8.681359 7.288496 5.978522 1.787150 1.785517 0.000000 6.036384 9.785270 6.584177 4.768106 7.644557 3.536165 7.178955 8.507873 2.203500 7.418963 9.694532 1.105391 8.702136 7.203784 5.863612 4.894582 4.935413 7.288651 8.409643 3.829420 3.814807 8.103552 7.301962 9.007942 7.986020 2.527942 2.527351 6.650675 7.608170 10.388941 10.336493 9.455116 0.000000 5.259768 9.580606 5.504761 4.277070 6.374571 2.838008 6.606612 7.083308 2.198238 7.014937 8.185741 1.106379 8.423417 6.226918 4.648776 4.469943 4.805735 5.944424 7.255542 3.169395 2.611981 7.373625 6.921983 7.679484 6.466933 2.548227 3.107546 6.458301 7.031772 8.823579 8.914592 7.888840 1.787001 0.000000 5.271367 8.897743 5.940799 4.270458 6.752883 2.838259 6.423702 7.760298 2.198085 6.432191 8.778118 1.106204 7.773724 6.770284 5.343445 4.787395 4.438855 6.203865 7.447661 2.626580 3.163609 7.307725 6.787659 8.414417 7.350882 3.107974 2.546584 5.692171 6.410824 9.569251 9.352424 8.404336 1.787042 1.785402 0.000000 0.4972780 0.4314830 0.2447939 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= 169 169 169 169 169 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6822 LenP2D= 22058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.96D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -540.724206681826 -540.809020381201 -0.084813699376 -540.981712340634 -0.172691959432 -540.273333691450 0.708378649183 -540.966275889232 -0.692942197782 -541.060537473832 -0.094261584600 -541.060720948460 -0.000183474628 -541.060785821243 -0.000064872783 -541.060795544897 -0.000009723653 -541.060669067584 0.000126477313 -541.060669200660 -0.000000133076 -541.060669119544 0.000000081115 -541.060669273611 -0.000000154067 -541.060669277906 -0.000000004295 -541.060669278066 -0.000000000161 -541.060669278090 -0.000000000024 -541.060669278089 0.000000000001 -541.060669278 17 5.390081782331e+02 -2.841236791730e+03 9.683257025785e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699409. IVT= 111884 IEndB= 111884 NGot= 4160749568 MDV= 4044729760 LenX= 4044729760 LenY= 4044699043 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49225287e+00 -8.84281695e-01 -1.27888030e-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 32 33 34 35 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000416596 0.008081674 -0.006234906 -0.063781359 0.031632140 0.020157485 -0.014276999 -0.014859725 -0.016187212 0.016221634 -0.008588788 -0.014753298 -0.001406217 -0.009308714 0.010226038 0.009232623 0.006080768 0.010017439 -0.003764139 0.004098883 -0.010323948 0.000755753 -0.000442387 -0.003301996 -0.000083517 0.001143914 -0.003986097 -0.010951207 0.014578058 0.005637654 -0.000957332 -0.006016631 0.000855049 0.005539598 0.002213776 0.000649233 0.057685298 -0.030541718 -0.022661187 -0.000148243 -0.000516614 0.015123423 0.007536787 0.002801472 -0.001205628 0.000455143 0.002629525 0.014939429 -0.004264686 0.006547515 -0.002234865 0.001088025 0.002314942 -0.005798494 -0.006889793 0.004413136 0.000511938 -0.002340686 -0.001264597 -0.005733395 -0.001354069 -0.007642087 0.001370638 -0.001206049 -0.006298587 -0.001019469 -0.002281684 0.002016802 0.013662404 0.001597812 0.000894478 0.007826281 0.007924073 -0.002989695 -0.000898225 -0.001805565 0.002117845 0.007545004 -0.000851584 0.008322404 -0.002109666 0.007163021 0.002241798 0.001184629 0.001068521 -0.001444310 -0.005547560 -0.001678030 -0.007592422 0.001339153 -0.006925783 0.002188785 0.001416943 -0.001146230 -0.000690255 -0.007184935 0.007419679 0.002452107 0.001180925 0.001493236 -0.006825965 0.002524658 0.001348567 -0.001747530 -0.006987440 0.063781359 0.011695977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.079195348428 -541.079320741965 -0.000125393537 -541.079444241887 -0.000123499922 -541.079444329280 -0.000000087393 -541.079444496364 -0.000000167084 -541.079444508031 -0.000000011667 -541.079444534003 -0.000000025973 -541.079444535835 -0.000000001831 -541.079444535920 -0.000000000085 -541.079444535909 0.000000000011 -541.079444536 10 5.380499415323e+02 -2.804745624200e+03 9.507248310739e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699409. IVT= 111884 IEndB= 111884 NGot= 4160749568 MDV= 4044729760 LenX= 4044729760 LenY= 4044699043 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.010540 -13.995929 -9.946399 -9.941519 -9.939547 -9.924764 -9.922932 -9.896364 -9.895450 -9.892883 -9.892252 -9.885142 -9.884073 -0.846481 -0.832509 -0.727900 -0.723108 -0.706206 -0.660526 -0.640049 -0.593220 -0.574404 -0.529201 -0.521143 -0.515277 -0.467722 -0.445632 -0.435918 -0.421940 -0.407594 -0.399753 -0.391782 -0.376640 -0.367876 -0.360783 -0.358954 -0.341928 -0.338794 -0.331144 -0.317408 -0.308286 -0.299500 -0.297147 -0.294743 -0.291854 -0.286675 -0.285653 -0.284810 -0.280142 -0.278223 -0.169582 -0.011564 -0.006485 0.064448 0.070377 0.076999 0.085024 0.090777 0.094520 0.102726 0.103806 0.113246 0.129493 0.137856 0.142981 0.145042 0.149630 0.152552 0.158676 0.163873 0.166768 0.169477 0.173495 0.175968 0.178890 0.184268 0.194386 0.194951 0.199669 0.205199 0.212831 0.215950 0.232542 0.236313 0.239899 0.244645 0.247606 0.266236 0.272747 0.273835 0.277714 0.284732 0.297690 0.304840 0.308370 0.317572 0.322074 0.331364 0.334714 0.346248 0.357016 0.372548 0.376705 0.390516 0.404779 0.409260 0.422538 0.426483 0.438126 0.447283 0.455084 0.470462 0.481350 0.486420 0.494667 0.519010 0.540545 0.552202 0.580854 0.613837 0.637797 0.655753 0.680873 0.793353 0.831635 0.839378 0.850110 0.861493 0.876637 0.889711 0.919518 0.932977 0.946757 0.961856 0.972180 0.987946 0.998226 1.015825 1.026210 1.037816 1.063650 1.072166 1.077906 1.084136 1.097236 1.099222 1.116221 1.127713 1.150475 1.167137 1.175000 1.203303 1.210754 1.219309 1.262914 1.297074 1.312390 1.377405 1.450326 1.474656 1.571515 22.439813 22.490455 22.513849 22.567122 22.594690 22.601716 22.634624 22.644995 22.646436 22.668813 22.676141 31.485656 31.553711 22.047981 22.049178 15.949881 15.956682 15.958541 15.958409 15.958430 15.959056 15.959048 15.957663 15.957649 15.957725 15.957723 1.724273 2.202832 1.439335 1.344976 1.426137 1.408186 1.469902 1.482136 1.434513 1.410533 1.241908 1.245082 1.297719 1.001945 1.030450 0.913712 1.067430 1.214323 1.046852 1.033948 1.141585 1.105648 1.111837 1.169458 1.167499 1.208176 1.126573 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0.29930 -0.09474 -0.23771 -0.15318 -0.27909 -0.19295 -0.03611 0.14886 0.12136 -0.08627 -0.21781 -0.10695 -0.04390 0.09990 0.12242 -0.15090 0.03527 -0.23922 -0.42057 0.17586 0.22171 -0.28218 0.15414 -0.15320 0.69677 0.06283 -0.49647 0.11741 0.27951 -0.33316 0.12262 -0.46228 0.07278 -0.07510 0.33816 -0.21461 -0.01691 0.24625 0.63961 0.27718 -0.22197 0.50588 -0.26565 0.73493 -0.55630 0.51681 0.51297 -0.14886 -0.25509 -0.62027 0.08338 -0.93360 -0.05965 -0.53406 -0.01770 -1.20198 0.36636 -0.64749 -1.37321 -0.30977 -0.48879 0.17213 -0.03078 -0.10395 0.11093 -0.09153 -0.09136 -0.10728 0.12211 -0.11647 0.16228 0.00491 0.04130 -0.02710 -0.02226 -0.04118 0.04893 0.03471 -0.07880 0.05635 0.05161 -0.01671 0.08860 0.01002 0.00383 0.00298 -0.01094 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15935 0.83093 0.82228 0.77159 0.89315 0.89914 1.22763 0.03438 0.04144 0.42674 1.16044 0.82964 0.95291 0.74607 0.98175 0.90403 0.82463 0.18690 0.20572 0.22956 1.17436 0.81418 0.73186 0.63870 0.93484 0.79542 0.89232 0.17767 0.03826 0.16874 1.17436 0.81417 0.73224 0.63969 0.82034 0.89627 0.90493 0.03063 0.16933 0.18351 1.17431 0.81421 0.72708 0.60480 0.90282 0.86151 0.88978 0.15972 0.06518 0.15588 1.17431 0.81421 0.72737 0.60208 0.85721 0.90164 0.89515 0.03853 0.17563 0.16480 1.17435 0.81422 0.73374 0.64067 0.85502 0.88230 0.88616 0.11390 0.11988 0.14582 1.17430 0.81431 0.72382 0.60740 0.90298 0.85873 0.88925 0.15221 0.07498 0.14164 1.17430 0.81431 0.72375 0.60751 0.85488 0.90160 0.89463 0.05232 0.16866 0.14784 1.17427 0.81417 0.73182 0.63086 0.86975 0.89458 0.92222 0.12660 0.12072 0.14370 1.17426 0.81437 0.72494 0.68560 0.90198 0.90055 0.89730 0.20252 0.19637 0.19485 1.17426 0.81437 0.72497 0.68544 0.88651 0.91298 0.90021 0.17133 0.22212 0.20072 1.17468 0.81381 0.78809 0.34364 0.88631 0.83138 0.77826 0.14502 0.18304 0.21157 0.51279 0.29869 0.51737 0.27629 0.51277 0.29480 0.51778 0.28515 0.51202 0.27873 0.51481 0.30038 0.51216 0.28178 0.51463 0.29669 0.51624 0.25553 0.51246 0.27025 0.51371 0.29358 0.51388 0.29410 0.51370 0.29334 0.51386 0.29414 0.50576 0.24698 0.50263 0.23093 0.51120 0.27182 0.51071 0.27836 0.51078 0.27704 0.51119 0.27144 0.51081 0.27919 0.51078 0.27679 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.106624 -0.021647 -0.366352 -0.365467 -0.355296 -0.350940 -0.366061 -0.339621 -0.339814 -0.428703 -0.692723 -0.692906 -0.155804 0.188520 0.206343 0.192426 0.197072 0.209247 0.184815 0.206060 0.188681 0.228230 0.217286 0.192716 0.192017 0.192956 0.192002 0.247259 0.266435 0.216985 0.210926 0.212172 0.217376 0.210003 0.212432 0.00000 1.42144322e+00 -1.12637281e+00 2.13195273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6129 -2.8630 0.5419 4.6415 -97.5508 -93.7232 -82.1330 16.3340 -0.2404 -0.5694 -6.4151 -2.5875 9.0027 16.3340 -0.2404 -0.5694 44.7256 -32.1489 -1.4030 57.0201 -59.3459 6.6828 -10.5437 10.0854 3.0892 -2.7499 -3475.2667 -2990.8787 -287.5404 182.0711 -31.4974 136.7510 42.7709 -29.6092 40.7053 -1253.6115 -584.0225 -516.5369 26.1233 -32.6190 -35.8605 0 -541.0794445 3.179E-9 1.653E-5 -4.7695001,-1.9237772,6.6932773,12.1439315,-0.1787058,-0.423367 C01 [X(C11H22N2)] 1.4214432 -1.1263728 0.2131953 @ -0.000036945 -0.000049644 -0.000089635 0.000032006 -0.000011628 -0.000010253 0.000006166 -0.000004773 0.000041139 0.000064275 0.000013318 0.000026399 -0.000019747 0.000005141 0.000005973 -0.000003425 0.000014184 0.000002701 -0.000022023 0.000046072 0.000012206 -0.000008286 0.000009915 -0.000005917 0.000006633 -0.000012599 -0.000004087 0.000008748 -0.000009287 0.000014738 -0.000001770 0.000001780 -0.000001451 0.000003786 0.000000528 0.000014991 -0.000021504 0.000008817 -0.000011500 0.000002412 0.000010084 -0.000005978 -0.000001752 -0.000004413 0.000004577 -0.000010872 0.000000755 -0.000009083 0.000010122 -0.000008233 0.000016108 0.000003474 0.000001522 -0.000002123 0.000008588 0.000007855 -0.000007377 -0.000007704 -0.000002704 0.000005748 0.000003651 0.000008349 0.000003287 0.000013041 -0.000017273 -0.000011983 -0.000014868 -0.000010017 0.000012189 0.000001380 -0.000000691 -0.000003270 -0.000003956 0.000006443 -0.000005490 -0.000000862 0.000004843 0.000001285 -0.000003408 -0.000009083 -0.000003274 0.000002188 -0.000019392 0.000006863 -0.000007350 0.000012821 -0.000011678 -0.000001043 0.000008784 -0.000002256 0.000003611 0.000002845 -0.000004363 -0.000001723 0.000002225 0.000002487 -0.000003085 -0.000004904 0.000004933 -0.000001353 0.000001790 0.000004793 0.000001598 -0.000003429 0.000009300 160.1311 AuxInfo=1/0/N:11,12,8,9,5,6,10,13,3,4,7,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.2,12.1/rA:35NN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000033155 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:11,12,8,9,5,6,10,13,3,4,7,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.2,12.1/rA:35NN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15730.inp" -scrdir="/scratch/" chk=000033155-Freq.chk nprocshared=8 mem=31GB #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 000033155 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000305 0.000070 0.099662 0.029205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774181e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.8913901392 174 400 174 51 51 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:11,12,8,9,5,6,10,13,3,4,7,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.2,12.1/rA:35NN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.932728 0.000000 1.487590 5.970848 0.000000 1.487754 5.609089 2.489377 0.000000 2.531204 6.239361 1.543135 3.806831 0.000000 2.528945 6.794458 3.217659 1.543491 4.284229 0.000000 1.477211 3.558878 2.481396 2.479629 3.199563 3.788225 0.000000 3.901737 7.550370 2.568898 5.015095 1.546239 5.395133 4.560333 0.000000 3.901220 7.771260 4.569890 2.570762 5.759127 1.546023 5.003978 6.759794 0.000000 2.494729 2.666001 3.756041 3.220022 4.178128 4.234259 1.558543 5.667696 5.382217 0.000000 5.103763 8.188528 3.948776 6.329502 2.572901 6.609524 5.616920 1.543882 8.033694 6.493092 0.000000 5.100742 9.033344 5.630466 3.949715 6.610367 2.572102 6.311651 7.507722 1.543958 6.563146 8.653511 0.000000 3.808840 1.193831 4.932049 4.504167 5.257106 5.636457 2.523308 6.650303 6.675147 1.472340 7.366785 7.909697 0.000000 2.164305 6.039407 1.119765 2.986483 2.187905 3.980967 2.678167 2.766117 5.153160 4.175718 4.220396 6.337561 5.128162 0.000000 2.106693 6.932529 1.106057 2.521810 2.163616 2.792833 3.391815 2.811844 4.018254 4.572267 4.236383 4.925852 5.849935 1.780831 0.000000 2.162252 6.161056 2.668921 1.119458 4.178495 2.187835 2.990643 5.144118 2.766682 4.021465 6.588868 4.221660 5.147795 2.789382 2.554750 0.000000 2.115775 5.025154 3.403712 1.107696 4.630292 2.164939 2.516711 5.942769 2.814112 2.839941 7.197823 4.237551 3.975769 3.803765 3.601211 1.779342 0.000000 2.769243 6.527923 2.166232 3.924858 1.107386 4.047620 3.626667 2.190275 5.559737 4.274690 2.815038 6.208032 5.478204 3.093771 2.477741 4.507016 4.725062 0.000000 2.775552 5.472243 2.188710 4.227749 1.109250 4.930568 2.907011 2.175841 6.429452 3.744648 2.795315 7.377278 4.597370 2.582088 3.088412 4.665197 4.854037 1.775023 0.000000 2.770889 6.560826 3.656762 2.167457 4.421924 1.107553 3.899324 5.671726 2.190011 3.960321 6.702985 2.811737 5.386515 4.571682 3.406099 3.094307 2.480733 3.959337 4.956248 0.000000 2.762797 7.463837 2.917663 2.185287 3.843448 1.108794 4.203221 4.728721 2.177997 4.854647 5.930912 2.799237 6.291576 3.739329 2.186539 2.580523 3.087170 3.563295 4.683446 1.773399 0.000000 2.115029 3.634539 2.515186 3.391529 2.799719 4.625712 1.103838 4.021407 5.935117 2.174674 4.936190 7.192477 2.778140 2.535850 3.592141 3.783636 3.592290 3.418723 2.205290 4.729563 4.843746 0.000000 2.167630 3.570146 3.052008 2.645448 4.033794 4.148168 1.115872 5.235986 5.111112 2.194656 6.407800 6.552103 2.737154 2.900319 3.862515 2.811888 2.480086 4.592086 3.789245 4.450715 4.659256 1.782115 0.000000 4.179992 7.533371 2.800181 5.264677 2.181334 5.879504 4.622902 1.109450 7.169981 5.896907 2.181079 8.061716 6.730382 2.533133 3.163600 5.204247 6.154211 3.101865 2.530007 6.287687 5.287739 3.979831 5.105386 0.000000 4.189474 8.345051 2.791718 5.040393 2.181050 5.176661 5.119393 1.109430 6.417314 6.261222 2.181005 7.021838 7.373933 3.059853 2.579453 5.077748 6.069875 2.545770 3.092186 5.551126 4.339615 4.770594 5.740377 1.775137 0.000000 4.178888 8.185593 4.622076 2.803568 5.952784 2.181411 5.262384 6.787605 1.109448 5.893716 8.167165 2.181529 7.128700 4.998502 3.982713 2.535892 3.167513 5.924606 6.673280 3.101908 2.531526 6.142296 5.199467 7.061428 6.373422 0.000000 4.193924 7.380615 5.131128 2.794406 6.354020 2.181831 5.033029 7.487422 1.109557 5.191609 8.757273 2.180624 6.353559 5.657946 4.771172 3.059280 2.582263 6.183193 6.880655 2.548080 3.094245 6.064180 5.021460 7.850183 7.263693 1.774894 0.000000 2.727629 3.205772 4.176347 2.927439 4.818955 3.778038 2.196494 6.333671 4.714513 1.106245 7.250831 5.870244 2.108177 4.671417 4.792316 3.804564 2.257494 4.792145 4.583734 3.434912 4.594395 3.092283 2.578166 6.619264 6.781338 5.315817 4.360097 0.000000 2.728329 3.215487 3.823894 3.664349 3.873309 4.380434 2.179643 5.386304 5.672509 1.105143 6.005702 6.669494 2.118755 4.445101 4.614976 4.592982 3.487239 3.746166 3.400688 3.901472 4.861965 2.489682 3.098237 5.785628 6.008074 6.297557 5.600457 1.776251 0.000000 6.038110 9.172837 4.766299 7.192696 3.536740 7.445686 6.573634 2.203329 8.803541 7.536466 1.105414 9.378704 8.383858 4.892472 4.933733 7.338508 8.110071 3.832414 3.810666 7.619598 6.684139 5.870638 7.286436 2.526800 2.528480 8.846940 9.586424 8.293389 7.091313 0.000000 5.265309 7.654776 4.275798 6.625191 2.838380 7.077636 5.492615 2.198117 8.557597 6.260884 1.106381 9.280945 6.947809 4.467257 4.803976 6.939284 7.379004 3.173106 2.607122 7.100016 6.535949 4.661847 6.291786 2.547951 3.107745 8.735143 9.178922 7.134291 5.750382 1.786844 0.000000 5.274859 8.461897 4.271518 6.449048 2.840034 6.503778 5.921089 2.198190 7.935302 6.609843 1.106213 8.389450 7.579104 4.788128 4.439754 6.845534 7.310349 2.631379 3.160799 6.455062 5.792529 5.358612 6.821873 3.107753 2.546585 8.186710 8.681359 7.288496 5.978523 1.787149 1.785517 0.000000 6.036384 9.785270 6.584177 4.768105 7.644557 3.536164 7.178955 8.507872 2.203499 7.418962 9.694532 1.105390 8.702135 7.203784 5.863612 4.894581 4.935412 7.288650 8.409643 3.829420 3.814806 8.103551 7.301962 9.007942 7.986020 2.527942 2.527350 6.650675 7.608170 10.388940 10.336493 9.455116 0.000000 5.259768 9.580607 5.504762 4.277070 6.374571 2.838009 6.606612 7.083309 2.198238 7.014938 8.185741 1.106379 8.423417 6.226919 4.648776 4.469942 4.805734 5.944425 7.255543 3.169395 2.611981 7.373625 6.921984 7.679485 6.466933 2.548227 3.107546 6.458301 7.031773 8.823579 8.914593 7.888841 1.787001 0.000000 5.271367 8.897742 5.940799 4.270458 6.752882 2.838259 6.423702 7.760297 2.198085 6.432191 8.778118 1.106204 7.773723 6.770284 5.343445 4.787394 4.438854 6.203864 7.447660 2.626580 3.163608 7.307725 6.787659 8.414417 7.350882 3.107974 2.546584 5.692171 6.410824 9.569250 9.352424 8.404336 1.787042 1.785401 0.000000 C11H22N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:11,12,8,9,5,6,10,13,3,4,7,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.2,12.1/rA:35NN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s1;s5;s6;s7;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4972779 0.4314830 0.2447939 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= 7503 NPrTT= 36924 LenC2= 6822 LenP2D= 22058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.96D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -540.766206602494 -540.836039149304 -0.069832546810 -540.980504489432 -0.144465340128 -540.261847443244 0.718657046188 -540.989670359941 -0.727822916697 -541.079134916513 -0.089464556572 -541.079255772978 -0.000120856465 -541.079364401098 -0.000108628120 -541.079377672754 -0.000013271655 -541.079403273506 -0.000025600753 -541.079403341416 -0.000000067909 -541.079403340054 0.000000001362 -541.079403459595 -0.000000119541 -541.079403466209 -0.000000006614 -541.079403466393 -0.000000000184 -541.079403466423 -0.000000000030 -541.079403466421 0.000000000002 -541.079403466 17 5.380501195402e+02 -2.804745957410e+03 9.507250442641e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699705. IVT= 112180 IEndB= 112180 NGot= 4160749568 MDV= 4044729464 LenX= 4044729464 LenY= 4044698747 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749040 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597661. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.27D-15 1.00D-09 XBig12= 1.39D+02 3.38D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.27D-15 1.00D-09 XBig12= 4.46D+01 1.64D+00. 105 vectors produced by pass 2 Test12= 6.27D-15 1.00D-09 XBig12= 1.84D-01 6.54D-02. 105 vectors produced by pass 3 Test12= 6.27D-15 1.00D-09 XBig12= 3.19D-05 5.03D-04. 38 vectors produced by pass 4 Test12= 6.27D-15 1.00D-09 XBig12= 3.08D-09 1.72D-05. 3 vectors produced by pass 5 Test12= 6.27D-15 1.00D-09 XBig12= 1.53D-13 3.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 461 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.961 -7.737 148.103 -0.763 1.751 105.760 199.456 -23.749 229.980 -4.783 6.028 176.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1179.800S Tue May 2 21:50:10 2017 -14.01054 -13.99590 -9.94640 -9.94152 -9.93955 -9.92476 -9.92293 -9.89636 -9.89545 -9.89288 -9.89225 -9.88514 -9.88407 -0.84648 -0.83251 -0.72790 -0.72311 -0.70621 -0.66052 -0.64004 -0.59322 -0.57440 -0.52920 -0.52114 -0.51527 -0.46772 -0.44563 -0.43591 -0.42194 -0.40759 -0.39975 -0.39178 -0.37664 -0.36787 -0.36078 -0.35895 -0.34193 -0.33879 -0.33114 -0.31741 -0.30829 -0.29950 -0.29715 -0.29474 -0.29185 -0.28667 -0.28565 -0.28481 -0.28014 -0.27822 -0.16956 -0.01156 -0.00649 0.06446 0.07039 0.07700 0.08503 0.09078 0.09451 0.10273 0.10381 0.11326 0.12950 0.13786 0.14299 0.14505 0.14963 0.15255 0.15868 0.16388 0.16678 0.16948 0.17350 0.17597 0.17890 0.18428 0.19439 0.19495 0.19968 0.20522 0.21284 0.21596 0.23254 0.23631 0.23990 0.24465 0.24761 0.26623 0.27275 0.27384 0.27771 0.28474 0.29769 0.30484 0.30837 0.31758 0.32207 0.33137 0.33472 0.34624 0.35703 0.37255 0.37672 0.39052 0.40479 0.40926 0.42254 0.42648 0.43812 0.44729 0.45509 0.47046 0.48135 0.48642 0.49468 0.51901 0.54055 0.55220 0.58085 0.61385 0.63780 0.65580 0.68091 0.79335 0.83168 0.83937 0.85011 0.86150 0.87663 0.88972 0.91952 0.93298 0.94676 0.96186 0.97217 0.98795 0.99824 1.01582 1.02621 1.03782 1.06365 1.07216 1.07791 1.08413 1.09724 1.09922 1.11623 1.12772 1.15047 1.16714 1.17501 1.20330 1.21076 1.21932 1.26291 1.29708 1.31240 1.37741 1.45032 1.47466 1.57154 22.43981 22.49046 22.51385 22.56713 22.59469 22.60172 22.63462 22.64500 22.64644 22.66881 22.67614 31.48566 31.55374 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.106714 -0.021668 -0.366276 -0.365396 -0.355384 -0.350813 -0.366114 -0.339665 -0.339821 -0.428565 -0.692651 -0.692930 -0.155738 0.188500 0.206322 0.192405 0.197043 0.209244 0.184850 0.206003 0.188651 0.228251 0.217272 0.192726 0.192032 0.192952 0.192009 0.247233 0.266392 0.216967 0.210903 0.212157 0.217378 0.210010 0.212433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.106714 -0.021668 0.028546 0.024052 0.038710 0.043841 0.079409 0.045093 0.045140 0.085061 -0.052624 -0.053109 -0.155738 0.00000 8.12382939e-01 -1.62929219e+00 1.41392191e-01 1.42960531e+02 -7.73706994e+00 1.48102862e+02 -7.62823879e-01 1.75070070e+00 1.05759957e+02 -14.4165 -0.0005 -0.0003 0.0003 1.5124 9.7782 30.6025 38.5101 40.9651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9091 38.4950 40.8537 54.1151 61.3222 73.8498 98.0742 111.3288 141.7760 151.8436 172.2661 226.5264 232.2478 238.8971 274.5601 288.2497 320.7138 372.2028 381.9938 432.2008 464.3084 497.5271 540.6379 730.4334 731.8188 769.4203 790.1407 792.6738 830.5332 898.7592 899.1660 924.3585 926.7281 936.4716 993.3815 1018.3394 1029.0990 1040.6954 1070.3061 1075.6659 1081.5872 1096.3247 1112.5936 1118.8174 1158.5567 1191.3185 1213.9873 1233.8093 1237.4807 1264.0012 1268.4185 1273.2861 1283.0925 1285.1416 1288.4889 1302.0258 1304.1705 1344.3683 1345.0405 1361.8524 1367.7862 1377.4687 1389.9836 1390.8955 1444.2816 1463.9805 1465.0178 1470.8437 1471.9735 1477.3022 1478.1269 1478.1588 1480.9127 1482.0259 1488.7930 1490.2572 2194.4954 2856.7376 2864.8016 2898.4504 2963.0558 2963.1669 2973.0720 2973.9434 2974.6915 2977.2016 3002.9735 3005.4222 3005.9818 3009.3553 3021.1372 3043.3492 3046.4171 3050.7173 3070.5365 3071.3057 3072.0452 3073.2213 3073.9388 3.0159 5.1624 3.7154 1.7212 1.7743 2.1638 2.5815 2.2818 4.7022 2.8279 2.3178 1.5215 1.5407 1.2926 2.5690 2.5480 3.0970 3.5351 3.4221 3.2574 3.3769 3.0434 4.3490 1.0758 1.0740 1.2239 1.1943 1.1794 4.5478 1.7432 1.7429 1.3305 1.2532 3.4702 2.7145 3.4921 3.5532 2.4528 2.3115 2.3108 2.2485 1.9727 2.2884 2.1040 1.5716 2.0486 1.4195 1.4596 1.4472 1.2692 1.3231 1.3014 1.0700 1.0775 1.1357 1.2762 1.2872 1.5074 1.5281 1.3129 1.3977 1.3976 1.2163 1.2259 1.0822 1.0701 1.0728 1.0675 1.0709 1.0435 1.0453 1.0864 1.0700 1.0657 1.0875 1.0896 12.4215 1.0708 1.0704 1.0708 1.0589 1.0588 1.0468 1.0387 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