Gaussian 09 GINC-KIMIK2070 CBGUSER 000282633 EM64L-G09RevD.01 30-Mar-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 348.56899999999973 0 1 AuxInfo=1/0/N:22,23,20,21,19,13,14,15,11,10,18,17,16,9,7,6,12,8,5,3,2,1,4/E:(1,2)(3,4)(7,8)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s6;s7;s1s8;s9;s4;s4;s2s10;s3s11;s12s16;s13s17;s14;s15;s20;s21;s5;s10;s11;s13;s14;s14;s15;s15;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25402.inp" -scrdir="/scratch/" chk=000282633.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 000282633 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 35 35 35 14 12 12 12 12 12 12 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 34.9688527 34.9688527 34.9688527 14.0030740 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 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 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 R35 R36 R37 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 17 18 19 20 21 22 23 12 16 17 5 14 15 6 7 24 8 10 9 11 9 12 13 16 25 17 26 18 19 27 20 28 29 21 30 31 18 19 32 33 22 23 34 35 1.718 1.7223 1.7248 1.4866 1.5055 1.5042 1.5303 1.5258 1.1279 1.433 1.3814 1.4302 1.3823 1.4692 1.3881 1.3888 1.4078 1.0904 1.4061 1.0916 1.4078 1.4069 1.089 1.446 1.1191 1.1239 1.4455 1.1191 1.1257 1.3902 1.3925 1.0923 1.0906 1.2048 1.2049 1.033 1.0334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 14 4 4 4 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 16 7 7 17 1 1 8 9 9 19 4 4 4 20 20 28 4 4 4 21 21 30 2 2 10 3 3 11 12 12 16 13 13 17 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 15 15 6 7 24 7 24 24 8 10 10 9 11 11 9 12 12 8 13 13 16 25 25 17 26 26 8 18 18 19 27 27 20 28 29 28 29 29 21 30 31 30 31 31 10 18 18 11 19 19 16 32 32 17 33 33 111.7792 113.2906 110.719 117.7704 110.8836 107.9515 102.0459 109.1019 108.7491 110.2726 128.0982 121.614 110.7295 127.7543 121.5083 108.622 118.7577 132.6201 108.2957 120.1244 131.5798 117.5815 121.8091 120.6063 117.0304 121.4155 121.5507 121.5963 117.6656 120.738 118.9189 121.8028 119.2783 110.822 112.9476 107.4486 110.0941 108.9279 106.399 111.9589 113.0214 106.2925 109.9865 108.8178 106.4688 118.4031 118.9683 122.6286 118.355 118.9555 122.6895 118.6767 120.3067 121.0163 119.7255 119.8294 120.4451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 A62 A63 A64 A65 14 15 20 21 14 15 20 21 20 21 22 23 20 21 22 23 22 23 34 35 22 23 34 35 31 3 31 3 31 3 31 3 -1 -1 -1 -1 -2 -2 -2 -2 181.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.9919 180.2903 180.1502 179.8876 180.7596 180.1548 180.2191 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 14 14 14 15 15 15 5 5 5 15 15 15 5 5 5 14 14 14 4 4 7 7 24 24 4 4 6 6 24 24 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 25 25 7 7 26 26 1 1 8 8 9 9 27 27 2 2 10 10 3 3 11 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 5 5 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 7 24 6 7 24 20 28 29 20 28 29 21 30 31 21 30 31 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 16 25 16 25 8 13 8 13 17 26 17 26 7 13 7 13 1 18 1 18 19 27 19 27 2 18 2 18 3 19 3 19 16 32 16 32 17 33 17 33 12 32 12 32 13 33 13 33 52.6431 -64.3159 176.6558 -73.2853 169.7557 50.7274 170.7364 -65.1955 51.8342 -61.937 62.131 179.1608 -53.5265 71.3458 -172.2241 179.982 -55.1457 61.2844 -123.1477 58.2689 -1.5257 179.8909 113.4171 -65.1662 128.1325 -52.8832 1.8807 -179.135 -113.3207 65.6636 0.6774 -179.2106 179.3683 -0.5197 179.1421 -0.2283 0.7026 -178.6678 -1.5809 178.382 179.361 -0.6761 -178.3908 2.2755 0.495 -178.8387 0.5535 -179.4036 -179.5799 0.463 -179.9441 0.0095 0.2001 -179.8462 0.3787 -179.5869 -179.6684 0.366 179.6115 -0.404 -1.0102 178.9743 179.9482 -0.0458 -0.7191 179.2869 -179.7657 0.0287 0.2789 -179.9268 0.0587 -179.9721 -179.9748 -0.0056 179.9029 0.11 -0.0815 -179.8743 179.7724 -0.1966 -0.2337 179.7973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 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= 15225 NPrTT= 75982 LenC2= 12986 LenP2D= 40655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.11D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00329 0.00527 0.00727 0.01171 0.01338 0.01467 0.01567 0.01671 0.01806 0.02057 0.02058 0.02088 0.02098 0.02102 0.02109 0.02137 0.02143 0.02164 0.02175 0.02200 0.02229 0.02344 0.02805 0.03358 0.03427 0.04584 0.05596 0.06567 0.06653 0.06841 0.07494 0.07604 0.07638 0.08050 0.08363 0.08493 0.13673 0.14953 0.15733 0.15927 0.15995 0.16002 0.16015 0.16057 0.16122 0.16421 0.17144 0.18888 0.20606 0.21955 0.22424 0.22595 0.23520 0.23732 0.24232 0.24807 0.24960 0.24983 0.25063 0.25494 0.25802 0.26363 0.27381 0.29584 0.30385 0.30969 0.31094 0.31199 0.31701 0.31719 0.32973 0.33186 0.33493 0.34500 0.34579 0.34658 0.34725 0.34895 0.35165 0.35443 0.36119 0.38414 0.38804 0.39207 0.41338 0.41818 0.41974 0.42302 0.43639 0.44002 0.45816 0.46213 0.46405 0.46858 0.48066 0.49151 1.00860 1.02441 RFO step: Lambda=-5.17404406D-08. 1 2 0.00070833 0.00000024 0.00000020 0.00000015 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 R35 R36 R37 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 D82 3.45271 3.44072 3.44601 2.80314 2.81357 2.81498 2.92034 2.88712 2.09590 2.70954 2.65293 2.69515 2.64998 2.79525 2.66237 2.67337 2.66872 2.06428 2.66597 2.06595 2.66733 2.67321 2.06362 2.78717 2.11261 2.08987 2.78195 2.11352 2.09196 2.66117 2.66698 2.06444 2.06695 2.32897 2.32934 2.03133 2.03170 1.99026 2.03453 1.95737 2.06855 1.96056 1.84406 1.77538 1.89852 1.91447 1.92079 2.23401 2.12793 1.94316 2.21387 2.12616 1.89825 2.05704 2.32785 1.88681 2.08994 2.30643 2.05493 2.12907 2.09892 2.04609 2.11136 2.12563 2.11871 2.03968 2.12478 2.07902 2.11585 2.08831 1.96776 1.95705 1.87612 1.89269 1.90167 1.86512 1.97811 1.96239 1.86361 1.89902 1.90438 1.85106 2.07714 2.06852 2.13751 2.07384 2.07185 2.13750 2.06395 2.10673 2.11249 2.08749 2.10182 2.09386 3.16473 3.17468 3.14378 3.13840 3.11744 3.14278 3.15598 3.15182 0.93581 -1.12788 3.06847 -1.38899 2.83051 0.74367 2.86272 -1.27826 0.76662 -1.05976 1.08244 3.12732 -0.84362 1.31913 -2.94094 3.10005 -1.02038 1.00273 -2.17776 0.99586 -0.01932 -3.12888 2.00042 -1.10915 2.25628 -0.88524 0.02640 -3.11512 -1.98161 1.16005 0.00633 -3.12599 3.11819 -0.01413 3.12983 0.01243 0.02369 -3.09372 -0.02409 3.12106 3.11744 -0.02060 -3.12595 0.03094 0.01572 -3.11058 0.01079 -3.13497 3.14109 -0.00466 3.13064 -0.00391 0.00114 -3.13342 0.01004 -3.13579 -3.12700 0.01036 3.13227 -0.01604 -0.03307 3.10180 3.14123 -0.00087 -0.01579 3.12530 -3.12364 0.01148 0.01122 -3.13685 0.00427 3.13918 -3.13316 0.00176 3.13389 -0.00120 -0.00101 -3.13610 3.13200 -0.00295 -0.00909 3.13915 0.00000 0.00002 0.00001 0.00005 0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 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0.00066 0.00063 0.00068 0.00102 0.00099 0.00105 0.00069 0.00080 0.00053 0.00064 0.00067 0.00077 -0.00055 -0.00033 -0.00052 -0.00030 -0.00062 -0.00040 -0.00036 -0.00009 -0.00046 -0.00019 0.00007 0.00009 0.00019 0.00021 0.00034 0.00033 0.00013 0.00012 -0.00034 -0.00025 -0.00009 -0.00001 0.00002 0.00002 -0.00031 -0.00030 -0.00007 0.00005 0.00029 0.00040 -0.00007 -0.00003 -0.00007 -0.00003 -0.00001 -0.00005 -0.00004 -0.00008 0.00003 0.00001 -0.00006 -0.00007 0.00019 0.00007 0.00008 -0.00004 -0.00001 0.00004 -0.00005 0.00000 -0.00012 0.00000 -0.00008 0.00004 0.00003 -0.00003 0.00004 -0.00001 3.45274 3.44081 3.44608 2.80342 2.81377 2.81513 2.92031 2.88708 2.09595 2.70949 2.65294 2.69516 2.64997 2.79519 2.66235 2.67335 2.66865 2.06425 2.66591 2.06593 2.66727 2.67315 2.06362 2.78714 2.11258 2.08990 2.78193 2.11348 2.09200 2.66115 2.66695 2.06443 2.06694 2.32892 2.32929 2.03124 2.03162 1.99023 2.03447 1.95714 2.06859 1.96040 1.84404 1.77541 1.89856 1.91457 1.92076 2.23408 2.12790 1.94316 2.21383 2.12620 1.89830 2.05709 2.32774 1.88678 2.08991 2.30648 2.05488 2.12911 2.09894 2.04602 2.11133 2.12572 2.11864 2.03975 2.12477 2.07902 2.11587 2.08829 1.96763 1.95703 1.87615 1.89270 1.90169 1.86523 1.97812 1.96235 1.86356 1.89900 1.90438 1.85115 2.07711 2.06845 2.13760 2.07384 2.07179 2.13756 2.06388 2.10678 2.11250 2.08749 2.10182 2.09386 3.16478 3.17478 3.14377 3.13836 3.11737 3.14274 3.15550 3.15185 0.93538 -1.12825 3.06809 -1.38897 2.83060 0.74375 2.86317 -1.27792 0.76710 -1.05968 1.08241 3.12744 -0.84296 1.31976 -2.94026 3.10107 -1.01940 1.00378 -2.17707 0.99666 -0.01879 -3.12825 2.00108 -1.10837 2.25573 -0.88557 0.02588 -3.11542 -1.98223 1.15965 0.00597 -3.12608 3.11773 -0.01432 3.12990 0.01252 0.02387 -3.09350 -0.02375 3.12139 3.11757 -0.02047 -3.12628 0.03068 0.01563 -3.11059 0.01081 -3.13494 3.14079 -0.00496 3.13058 -0.00386 0.00142 -3.13302 0.00997 -3.13582 -3.12707 0.01033 3.13226 -0.01609 -0.03311 3.10172 3.14125 -0.00086 -0.01585 3.12522 -3.12344 0.01155 0.01130 -3.13689 0.00425 3.13923 -3.13321 0.00176 3.13377 -0.00120 -0.00109 -3.13606 3.13203 -0.00298 -0.00905 3.13913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.003039 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.899554e-08 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 R35 R36 R37 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 17 18 19 20 21 22 23 12 16 17 5 14 15 6 7 24 8 10 9 11 9 12 13 16 25 17 26 18 19 27 20 28 29 21 30 31 18 19 32 33 22 23 34 35 1.8271 1.8207 1.8236 1.4834 1.4889 1.4896 1.5454 1.5278 1.1091 1.4338 1.4039 1.4262 1.4023 1.4792 1.4089 1.4147 1.4122 1.0924 1.4108 1.0933 1.4115 1.4146 1.092 1.4749 1.1179 1.1059 1.4721 1.1184 1.107 1.4082 1.4113 1.0925 1.0938 1.2324 1.2326 1.0749 1.0751 -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 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 5 5 14 4 4 4 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 6 6 16 7 7 17 1 1 8 9 9 19 4 4 4 20 20 28 4 4 4 21 21 30 2 2 10 3 3 11 12 12 16 13 13 17 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 15 15 6 7 24 7 24 24 8 10 10 9 11 11 9 12 12 8 13 13 16 25 25 17 26 26 8 18 18 19 27 27 20 28 29 28 29 29 21 30 31 30 31 31 10 18 18 11 19 19 16 32 32 17 33 33 114.0335 116.5701 112.149 118.5194 112.3317 105.6571 101.7219 108.7773 109.691 110.0533 127.9995 121.9216 111.3348 126.8452 121.82 108.7615 117.8597 133.376 108.1064 119.7447 132.1485 117.739 121.987 120.2595 117.2323 120.9718 121.7898 121.3932 116.8649 121.7407 119.119 121.2294 119.6511 112.7446 112.1309 107.4937 108.4432 108.9577 106.8634 113.3373 112.4369 106.7769 108.8057 109.1129 106.0577 119.0113 118.5174 122.4702 118.8224 118.7081 122.4696 118.2554 120.7068 121.0367 119.6044 120.4253 119.9692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 A61 A62 A63 A64 14 15 20 21 14 15 20 20 21 22 23 20 21 22 22 23 34 35 22 23 34 31 3 31 3 31 3 31 -1 -1 -1 -1 -2 -2 -2 181.3258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.8955 180.1254 179.8173 178.616 180.068 180.8245 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 14 14 14 15 15 15 5 5 5 15 15 15 5 5 5 14 14 14 4 4 7 7 24 24 4 4 6 6 24 24 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 25 25 7 7 26 26 1 1 8 8 9 9 27 27 2 2 10 10 3 3 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 5 5 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 7 24 6 7 24 20 28 29 20 28 29 21 30 31 21 30 31 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 16 25 16 25 8 13 8 13 17 26 17 26 7 13 7 13 1 18 1 18 19 27 19 27 2 18 2 18 3 19 3 19 16 32 16 32 17 33 17 33 12 32 12 32 13 33 13 53.6181 -64.6228 175.8105 -79.583 162.1761 42.6093 164.0218 -73.2391 43.9241 -60.72 62.0192 179.1824 -48.3361 75.5806 -168.5035 177.6196 -58.4637 57.4522 -124.7764 57.0587 -1.1069 -179.2718 114.6155 -63.5494 129.2755 -50.7207 1.5127 -178.4835 -113.5379 66.4659 0.3625 -179.1059 178.6588 -0.8096 179.326 0.7119 1.3571 -177.257 -1.3802 178.8234 178.6162 -1.1802 -179.1035 1.7725 0.9006 -178.2234 0.618 -179.6204 179.9715 -0.267 179.3726 -0.2241 0.0651 -179.5316 0.5752 -179.6674 -179.1638 0.5937 179.4661 -0.919 -1.8948 177.7201 179.979 -0.0499 -0.9046 179.0664 -178.9712 0.6577 0.6429 -179.7283 0.2444 179.862 -179.517 0.1007 179.5588 -0.0687 -0.0578 -179.6854 179.4503 -0.1691 -0.5207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.56899999999973 AuxInfo=1/0/N:22,23,20,21,19,13,14,15,11,10,18,17,16,9,7,6,12,8,5,3,2,1,4/E:(1,2)(3,4)(7,8)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s6;s7;s1s8;s9;s4;s4;s2s10;s3s11;s12s16;s13s17;s14;s15;s20;s21;s5;s10;s11;s13;s14;s14;s15;s15;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354974 0.000000 7.299528 10.262960 0.000000 6.227461 5.844985 5.650613 0.000000 5.137074 5.312213 5.305085 1.486637 0.000000 4.032714 3.965059 6.330476 2.582960 1.530254 0.000000 4.688051 6.333439 3.962344 2.481027 1.525840 2.375802 0.000000 2.716149 4.506850 5.937501 3.586968 2.432030 1.433004 2.350174 0.000000 3.305285 5.950426 4.493724 3.546389 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2.810688 3.876005 2.439284 6.127373 2.473829 4.783279 1.414600 5.259907 6.586911 6.694978 1.411307 6.156724 0.000000 7.607648 7.282768 6.464330 2.467814 3.784381 4.532753 4.260178 5.249906 5.114398 5.075203 4.497546 6.297877 6.048370 1.474905 2.964157 6.148420 5.519230 6.709223 6.223299 0.000000 7.988075 6.254235 7.236152 2.474596 2.947936 3.878041 4.252798 5.189186 5.369049 4.009418 4.745510 6.298923 6.654843 3.793710 1.472146 5.393001 6.149738 6.409504 6.983333 4.309678 0.000000 8.773025 8.324137 7.073260 3.573212 4.954432 5.756839 5.382241 6.474678 6.279245 6.237972 5.428934 7.506144 7.126983 2.706975 3.807798 7.299994 6.378230 7.891769 7.169191 1.232436 5.064533 0.000000 8.640859 6.812942 7.668196 3.582039 3.755189 4.649280 4.943671 5.905645 6.051089 4.733155 5.333874 6.984059 7.283991 4.976302 2.704411 6.052459 6.690398 7.072407 7.556353 5.493625 1.232632 6.194944 0.000000 5.882065 5.682858 5.676187 2.078095 1.109105 2.172955 2.169374 3.134714 3.133942 2.991014 2.989107 4.374912 4.389832 3.404970 2.611258 4.275597 4.264244 4.859632 4.842597 4.537251 2.424063 5.624299 2.927029 0.000000 5.752070 2.919012 8.348769 3.283197 2.948396 2.188341 4.320953 3.478984 4.554058 1.092370 5.560246 3.926810 5.947482 3.861270 3.015074 2.177706 6.722372 3.454476 6.905123 5.011103 3.372136 6.082924 4.068828 3.059439 0.000000 6.872947 8.328561 2.942802 3.003162 2.895340 4.295804 2.177053 4.526151 3.464047 5.538454 1.093253 5.920205 3.960928 3.700273 4.134469 6.706217 2.193281 6.896062 3.467761 4.263804 4.307455 5.049718 4.842040 3.057934 5.790065 0.000000 2.694084 7.329319 4.963915 5.699047 4.629754 4.308668 3.456257 2.977949 2.189923 5.457734 3.959750 3.264502 1.092021 5.645813 7.052735 5.569974 3.430543 4.667484 2.173029 6.868836 7.551093 7.954401 8.178108 5.255203 6.446005 5.052853 0.000000 5.929907 5.274929 6.955771 2.172706 2.901662 2.927169 3.651614 3.672975 4.064578 3.234018 4.516219 4.478005 5.205454 1.117946 2.782859 4.123214 5.538164 4.687997 5.849919 2.113866 4.164122 3.228786 5.361702 3.828910 3.366778 4.695889 5.835627 0.000000 5.633096 6.503414 5.260125 2.104687 2.602354 3.137190 2.574101 3.413678 3.118864 4.082617 3.085854 4.502265 3.988680 1.105913 3.406557 5.007790 3.933139 5.210806 4.335196 2.111442 4.575335 3.236733 5.679856 3.638094 4.460325 3.363703 4.764392 1.786100 0.000000 7.276613 4.972037 7.906106 2.177517 2.966824 3.275993 4.401656 4.642848 5.192098 3.021105 5.240224 5.515711 6.559107 2.760189 1.118426 4.271685 6.577430 5.387725 7.156012 3.347035 2.116509 4.196635 3.231995 3.141290 2.317325 5.078740 7.307822 2.602842 3.758546 0.000000 8.300945 6.723180 7.272506 2.096768 3.428328 4.346658 4.555102 5.561038 5.667661 4.539785 4.930738 6.667420 6.887745 2.659239 1.107018 5.859830 6.282148 6.816702 7.148273 2.546561 2.111854 3.077829 3.237589 3.576775 3.997839 4.443800 7.789086 3.082539 3.660834 1.778006 0.000000 2.879086 2.917279 9.429844 6.366952 5.446102 3.914702 5.788559 3.451887 4.820032 3.460817 7.144740 2.181877 5.536859 6.298838 6.906108 2.182419 7.610842 1.092455 6.940785 7.664152 7.444070 8.820774 8.078789 5.933755 4.352959 7.945011 5.230893 5.605604 6.174948 6.352081 7.834740 0.000000 5.202170 9.433253 2.907640 6.223932 5.421013 5.788377 3.904249 4.806895 3.436202 7.144308 3.455665 5.549067 2.182789 6.251021 7.664258 7.616816 2.174943 6.953394 1.093783 7.138909 8.056580 8.019574 8.601431 5.916166 7.959081 4.360877 2.508756 6.831875 5.273459 8.238833 8.191776 7.644853 0.000000 9.802605 9.276302 7.717048 4.589325 5.993775 6.827427 6.390233 7.544405 7.310337 7.273659 6.319466 8.566301 8.099342 3.781822 4.687699 8.326881 7.208939 8.936754 8.051384 2.307328 5.856845 1.074932 6.928218 6.612292 7.064321 5.854734 8.928738 4.257566 4.264791 5.071584 3.817214 9.847700 8.849591 0.000000 9.312158 7.442254 8.176259 4.600282 4.617714 5.466730 5.698811 6.659732 6.777007 5.520224 6.007627 7.699670 7.951193 6.024110 3.779420 6.767171 7.299548 7.771932 8.176508 6.538960 2.307736 7.205020 1.075132 3.662876 4.860219 5.492021 8.832744 6.418500 6.679906 4.260158 4.265726 8.744763 9.186319 7.896993 0.000000 0.2212326 0.1527419 0.1066084 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= 259 259 259 259 259 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 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= 15225 NPrTT= 75982 LenC2= 12891 LenP2D= 40212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.37D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 259 259 259 259 259 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2164.30011032079 -2164.39890281082 -0.098792490029 -2164.60181819733 -0.202915386510 -2164.58790105612 0.013917141210 -2164.64055754085 -0.052656484728 -2164.64941569466 -0.008858153813 -2164.64963611868 -0.000220424014 -2164.64969876782 -0.000062649149 -2164.64971088728 -0.000012119459 -2164.64969654035 0.000014346929 -2164.64970180507 -0.000005264712 -2164.64969879143 0.000003013640 -2164.64970253502 -0.000003743593 -2164.64970264351 -0.000000108494 -2164.64970264452 -0.000000001007 -2164.64970264466 -0.000000000144 -2164.64970264461 0.000000000055 -2164.64970264458 0.000000000029 -2164.64970264 18 2.157980812529e+03 -9.441918230450e+03 2.949141532645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253808 IEndB= 253808 NGot= 402653184 MDV= 402493579 LenX= 402493579 LenY= 402415854 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.56556990e-01 -7.40934547e-02 4.16843528e-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 17 17 17 7 6 6 6 6 6 6 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 -0.026158619 0.040306445 0.011710389 0.046487740 0.005901979 -0.001592495 -0.040318403 -0.022766048 -0.002823178 0.009627949 0.003300543 0.002245708 -0.007637519 -0.000621615 -0.009703794 -0.013204541 0.000365050 -0.000305468 0.012286760 0.009855345 -0.001389432 -0.002878742 -0.015654810 -0.003169928 0.013310361 -0.008554366 -0.003070743 0.007664293 -0.002573032 -0.001237697 -0.001459390 -0.006176106 -0.001338203 0.024593361 -0.019307157 -0.006371004 -0.011875441 0.010525060 0.003199108 -0.010713053 0.013377647 -0.008418771 -0.004625642 -0.009496368 0.020203963 -0.022569612 -0.008777968 -0.000352169 0.021795071 0.005723873 0.000383781 -0.003934505 0.007276758 0.001993916 -0.001360513 0.011607686 0.002557304 -0.000891844 0.032325677 -0.017998864 -0.000876712 0.007522130 0.036888138 0.001001045 -0.016883821 0.011474238 0.001698177 -0.004133993 -0.020336651 0.000666902 -0.000474815 0.011966618 0.001777288 0.001165978 -0.001581640 -0.000151773 -0.001157257 -0.000225088 0.000043936 0.001402025 0.000465621 -0.000093047 -0.001691161 -0.001696084 0.008802573 -0.004433595 -0.003101619 -0.002328812 -0.001436421 0.000744590 0.000553785 0.009980275 -0.004516032 0.000414139 0.000381466 0.000098617 -0.002546490 0.000061687 0.000216952 0.000922836 -0.029349595 0.018856794 0.001978441 -0.007591499 -0.033776876 0.046487740 0.013111524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2164.67366068327 -2164.67367109380 -0.000010410527 -2164.67367099697 0.000000096825 -2164.67367114985 -0.000000152879 -2164.67367116465 -0.000000014799 -2164.67367116919 -0.000000004541 -2164.67367116948 -0.000000000283 -2164.67367116951 -0.000000000036 -2164.67367116954 -0.000000000025 -2164.67367117 9 2.156692222212e+03 -9.361249667472e+03 2.909506843051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253808 IEndB= 253808 NGot= 402653184 MDV= 402493579 LenX= 402493579 LenY= 402415854 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721838 -100.718387 -100.708117 -14.025226 -9.991406 -9.988869 -9.977510 -9.966094 -9.964431 -9.963962 -9.949622 -9.944169 -9.944076 -9.939162 -9.939074 -9.935040 -9.931770 -9.930574 -9.928761 -9.928612 -9.926315 -9.921373 -9.915773 -9.200835 -9.197360 -9.187132 -7.026555 -7.023214 -7.012893 -7.012877 -7.012546 -7.009370 -7.008965 -6.999238 -6.998760 -0.879331 -0.844620 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9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97487 1.00967 1.09115 0.92431 1.79679 1.78915 1.80145 0.22752 0.22839 0.22785 0.84955 0.74993 0.90209 0.83992 0.70278 0.95668 0.74384 1.22401 0.97474 1.01007 1.09007 0.92802 1.78191 1.80302 1.80250 0.22891 0.22720 0.22779 0.65832 0.92770 0.91508 0.56546 0.95768 0.97575 0.74383 1.22402 0.97468 1.01015 1.08921 0.92648 1.78760 1.79755 1.80234 0.22847 0.22768 0.22786 0.73074 0.85752 0.91249 0.67293 0.86103 0.97724 1.15940 0.83085 0.82864 0.76366 1.10239 1.00749 0.89567 0.27108 0.19100 0.05610 1.17430 0.81382 0.72216 0.68646 0.87013 0.82991 0.91845 0.16289 0.03774 0.21400 1.17440 0.81364 0.75372 0.44242 0.92154 0.88743 0.77050 -0.11332 -0.11938 0.16983 1.17437 0.81367 0.75156 0.43615 0.90639 0.91097 0.77359 -0.04107 -0.18562 0.19345 1.17431 0.81370 0.75066 0.43573 0.91460 0.90301 0.80119 -0.00837 -0.30839 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0.27672 0.79746 0.79880 0.93888 0.16450 0.16282 -0.09604 1.17453 0.81408 0.74060 0.56900 0.80404 0.91732 0.82948 0.24702 0.18462 0.21023 1.17454 0.81408 0.74142 0.57197 0.78072 0.79805 0.97061 0.24346 0.23334 0.15503 0.50401 0.20833 0.51196 0.21336 0.50834 0.19615 0.51171 0.21470 0.50551 0.26393 0.50701 0.22397 0.50795 0.27520 0.50468 0.22093 0.50662 0.21185 0.51102 0.23110 0.49829 0.22127 0.49766 0.22035 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 Cl Cl Cl N C C C C C C 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 -0.039938 -0.042068 -0.051832 -0.106277 -0.429847 0.299222 0.266546 0.337681 0.204708 -0.381580 -0.396164 -0.316440 -0.383452 -0.449012 -0.446618 -0.133080 -0.111047 -0.266790 -0.223181 0.212246 0.206974 -0.490915 -0.483227 0.287663 0.274683 0.295512 0.273587 0.230556 0.269018 0.216852 0.274392 0.281523 0.257876 0.280433 0.281995 0.00000 5.11725379e-01 -2.79362806e-01 8.19191482e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3007 -0.7101 0.0208 1.4820 -163.2399 -149.1800 -148.6256 -9.4918 -1.7078 0.3863 -9.5581 4.5018 5.0563 -9.4918 -1.7078 0.3863 10.9414 -146.3461 -29.9722 6.1471 -19.4502 7.6039 15.3687 -83.4998 23.8210 3.1431 -6741.1141 -5191.4216 -1153.2688 -610.0758 34.8524 -403.1412 -152.7929 -4.3265 54.4358 -1946.1629 -1338.0915 -942.5963 36.3187 18.7811 -177.7328 0 -2164.6736712 4.844E-9 1.804E-5 -7.1062113,3.3469876,3.7592237,-7.0569562,-1.269742,0.2872303 C01 [X(C19H12Cl3N1)] 0.5117254 -0.2793628 0.0081919 @ -0.000006420 -0.000006967 0.000000039 0.000020234 0.000003050 0.000004048 -0.000013305 -0.000001895 -0.000003764 -0.000034317 -0.000044856 -0.000011727 -0.000009173 0.000036618 0.000011819 -0.000008592 0.000015196 0.000003547 -0.000008307 0.000003976 -0.000011117 0.000011372 -0.000043065 0.000001801 0.000018712 0.000041882 -0.000003287 0.000024068 0.000013442 -0.000007437 -0.000025996 -0.000012606 -0.000006964 0.000021361 0.000010410 0.000001731 -0.000011654 -0.000023237 0.000001975 0.000024400 0.000021940 0.000060345 0.000041021 -0.000001532 0.000005157 -0.000057012 -0.000024228 0.000001600 0.000048262 0.000019014 -0.000000091 -0.000006901 -0.000000528 0.000008443 0.000008358 0.000000803 0.000000332 -0.000006499 -0.000033176 0.000005696 -0.000002367 -0.000010818 -0.000050081 -0.000015826 0.000002198 -0.000012677 0.000003535 0.000006649 0.000014376 0.000003010 0.000001603 -0.000018353 -0.000002859 0.000013595 0.000002802 0.000008894 0.000005563 -0.000003989 -0.000002030 0.000002567 -0.000001055 -0.000004286 -0.000008536 -0.000004450 -0.000010853 -0.000002032 0.000001672 -0.000010286 -0.000009133 -0.000004443 -0.000009479 -0.000009888 -0.000000955 0.000002342 -0.000001980 0.000002116 0.000003486 0.000001022 -0.000003273 0.000007597 0.000026722 -0.000014725 -0.000000493 0.000008226 0.000030887 348.56899999999973 AuxInfo=1/0/N:22,23,20,21,19,13,14,15,11,10,18,17,16,9,7,6,12,8,5,3,2,1,4/E:(1,2)(3,4)(7,8)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s6;s7;s1s8;s9;s4;s4;s2s10;s3s11;s12s16;s13s17;s14;s15;s20;s21;s5;s10;s11;s13;s14;s14;s15;s15;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000282633 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H12Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.56899999999973 0 1 AuxInfo=1/0/N:22,23,20,21,19,13,14,15,11,10,18,17,16,9,7,6,12,8,5,3,2,1,4/E:(1,2)(3,4)(7,8)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s6;s7;s1s8;s9;s4;s4;s2s10;s3s11;s12s16;s13s17;s14;s15;s20;s21;s5;s10;s11;s13;s14;s14;s15;s15;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26212.inp" -scrdir="/scratch/" chk=000282633-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 000282633 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 35 35 35 14 12 12 12 12 12 12 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 34.9688527 34.9688527 34.9688527 14.0030740 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 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 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000154 0.000054 0.133768 0.029061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.450224e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2130.3769194909 278 636 278 92 92 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 0 348.56899999999973 AuxInfo=1/0/N:22,23,20,21,19,13,14,15,11,10,18,17,16,9,7,6,12,8,5,3,2,1,4/E:(1,2)(3,4)(7,8)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s6;s7;s1s8;s9;s4;s4;s2s10;s3s11;s12s16;s13s17;s14;s15;s20;s21;s5;s10;s11;s13;s14;s14;s15;s15;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.532301 0.000000 7.507965 10.526626 0.000000 6.372991 5.971068 5.748146 0.000000 5.259124 5.444967 5.413193 1.483359 0.000000 4.144647 4.090322 6.462882 2.603371 1.545378 0.000000 4.792598 6.467557 4.084791 2.501348 1.527797 2.383630 0.000000 2.829306 4.640358 6.075815 3.612750 2.442052 1.433827 2.352303 0.000000 3.411075 6.093836 4.623680 3.573385 2.440027 2.368147 1.426212 1.479182 0.000000 4.661034 2.793487 7.849055 3.328042 2.651486 1.403869 3.764302 2.481005 3.708209 0.000000 5.852826 7.850706 2.792149 3.129038 2.621083 3.760396 1.402307 3.692978 2.471749 5.112835 0.000000 1.827098 4.093965 7.249488 4.851975 3.761672 2.434902 3.743638 1.408866 2.652423 2.835074 5.043453 0.000000 3.394815 7.253985 4.113581 4.799835 3.772611 3.760503 2.457124 2.645330 1.414684 5.054627 2.867802 3.396191 0.000000 6.231513 6.117089 6.017009 1.488875 2.493201 3.081820 3.054388 3.787862 3.782889 3.741620 3.656107 4.855642 4.857662 0.000000 7.427449 5.848011 7.023800 1.489621 2.529039 3.361886 3.848494 4.653702 4.885520 3.536780 4.454717 5.744747 6.187689 2.471449 0.000000 4.082918 1.820748 8.753887 4.644091 3.894245 2.410557 4.734385 2.819673 4.275760 1.412224 6.133021 2.420204 5.440399 4.812021 4.902801 0.000000 5.803919 8.751327 1.823551 4.456480 3.862738 4.727974 2.401521 4.255027 2.800239 6.128852 1.410769 5.432374 2.442416 4.734713 5.836462 6.962165 0.000000 2.767917 2.783254 8.522593 5.295365 4.354776 2.822261 4.758472 2.463640 3.899972 2.472413 6.135283 1.411491 4.788585 5.308506 5.871568 1.408229 6.699196 0.000000 4.761499 8.515678 2.790979 5.155872 4.327602 4.751071 2.810688 3.876005 2.439284 6.127373 2.473829 4.783278 1.414600 5.259906 6.586911 6.694979 1.411307 6.156723 0.000000 7.607648 7.282767 6.464330 2.467814 3.784381 4.532753 4.260178 5.249905 5.114397 5.075204 4.497546 6.297876 6.048369 1.474904 2.964157 6.148420 5.519231 6.709223 6.223299 0.000000 7.988076 6.254234 7.236152 2.474596 2.947936 3.878041 4.252798 5.189185 5.369049 4.009418 4.745510 6.298922 6.654843 3.793710 1.472146 5.393001 6.149738 6.409503 6.983332 4.309678 0.000000 8.773025 8.324137 7.073260 3.573212 4.954432 5.756840 5.382241 6.474678 6.279245 6.237973 5.428935 7.506144 7.126983 2.706975 3.807797 7.299995 6.378231 7.891769 7.169191 1.232437 5.064533 0.000000 8.640859 6.812942 7.668196 3.582039 3.755188 4.649280 4.943670 5.905645 6.051088 4.733155 5.333874 6.984058 7.283990 4.976302 2.704411 6.052459 6.690398 7.072406 7.556353 5.493625 1.232632 6.194944 0.000000 5.882066 5.682857 5.676188 2.078095 1.109105 2.172955 2.169374 3.134715 3.133941 2.991014 2.989108 4.374911 4.389831 3.404970 2.611258 4.275597 4.264244 4.859631 4.842597 4.537251 2.424063 5.624299 2.927029 0.000000 5.752070 2.919011 8.348769 3.283197 2.948397 2.188340 4.320953 3.478983 4.554057 1.092369 5.560246 3.926809 5.947481 3.861270 3.015075 2.177706 6.722372 3.454475 6.905122 5.011103 3.372136 6.082924 4.068828 3.059439 0.000000 6.872948 8.328561 2.942802 3.003163 2.895340 4.295805 2.177053 4.526152 3.464047 5.538454 1.093253 5.920205 3.960929 3.700274 4.134468 6.706218 2.193281 6.896062 3.467761 4.263805 4.307455 5.049718 4.842040 3.057935 5.790065 0.000000 2.694084 7.329319 4.963915 5.699047 4.629753 4.308668 3.456257 2.977949 2.189923 5.457734 3.959750 3.264502 1.092021 5.645813 7.052735 5.569974 3.430543 4.667484 2.173028 6.868836 7.551093 7.954400 8.178107 5.255203 6.446004 5.052853 0.000000 5.929907 5.274929 6.955771 2.172706 2.901662 2.927169 3.651614 3.672975 4.064577 3.234018 4.516219 4.478005 5.205454 1.117946 2.782860 4.123215 5.538164 4.687997 5.849918 2.113866 4.164121 3.228786 5.361702 3.828909 3.366777 4.695889 5.835627 0.000000 5.633096 6.503413 5.260126 2.104687 2.602354 3.137190 2.574102 3.413677 3.118864 4.082617 3.085854 4.502264 3.988680 1.105913 3.406557 5.007790 3.933140 5.210806 4.335196 2.111442 4.575335 3.236734 5.679856 3.638094 4.460325 3.363704 4.764391 1.786100 0.000000 7.276613 4.972037 7.906106 2.177517 2.966823 3.275992 4.401656 4.642847 5.192097 3.021105 5.240224 5.515711 6.559106 2.760189 1.118426 4.271685 6.577430 5.387724 7.156011 3.347035 2.116509 4.196635 3.231995 3.141289 2.317325 5.078739 7.307822 2.602842 3.758546 0.000000 8.300946 6.723180 7.272507 2.096768 3.428328 4.346658 4.555102 5.561038 5.667661 4.539785 4.930739 6.667419 6.887745 2.659239 1.107018 5.859831 6.282149 6.816701 7.148273 2.546561 2.111854 3.077829 3.237590 3.576775 3.997839 4.443801 7.789086 3.082539 3.660834 1.778006 0.000000 2.879087 2.917279 9.429845 6.366952 5.446103 3.914702 5.788559 3.451887 4.820032 3.460817 7.144741 2.181878 5.536860 6.298838 6.906108 2.182419 7.610842 1.092456 6.940785 7.664152 7.444071 8.820774 8.078789 5.933755 4.352959 7.945012 5.230894 5.605604 6.174948 6.352081 7.834740 0.000000 5.202171 9.433253 2.907640 6.223931 5.421013 5.788377 3.904249 4.806896 3.436202 7.144308 3.455665 5.549067 2.182790 6.251021 7.664257 7.616817 2.174942 6.953394 1.093783 7.138909 8.056580 8.019575 8.601430 5.916166 7.959081 4.360876 2.508756 6.831875 5.273459 8.238833 8.191776 7.644854 0.000000 9.802605 9.276302 7.717048 4.589325 5.993775 6.827428 6.390234 7.544405 7.310337 7.273660 6.319466 8.566301 8.099342 3.781822 4.687698 8.326881 7.208940 8.936754 8.051384 2.307328 5.856845 1.074932 6.928219 6.612292 7.064321 5.854735 8.928738 4.257567 4.264792 5.071585 3.817213 9.847700 8.849591 0.000000 9.312157 7.442253 8.176258 4.600282 4.617713 5.466729 5.698811 6.659732 6.777005 5.520223 6.007627 7.699669 7.951193 6.024110 3.779420 6.767171 7.299548 7.771931 8.176508 6.538960 2.307736 7.205020 1.075131 3.662876 4.860219 5.492021 8.832743 6.418499 6.679905 4.260157 4.265726 8.744763 9.186318 7.896993 0.000000 C19H12Cl3N 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 0 348.56899999999973 AuxInfo=1/0/N:22,23,20,21,19,13,14,15,11,10,18,17,16,9,7,6,12,8,5,3,2,1,4/E:(1,2)(3,4)(7,8)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:35ClClClNCC3C3C3C3C3C3C3C3CCC3C3C3C3C2C2C2C2HHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7s8;s6;s7;s1s8;s9;s4;s4;s2s10;s3s11;s12s16;s13s17;s14;s15;s20;s21;s5;s10;s11;s13;s14;s14;s15;s15;s18;s19;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2212326 0.1527419 0.1066084 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= 15225 NPrTT= 75982 LenC2= 12891 LenP2D= 40212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.37D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 259 259 259 259 259 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2164.36661130513 -2164.44142965433 -0.074818349199 -2164.62512956680 -0.183699912477 -2164.61296528136 0.012164285446 -2164.66139386622 -0.048428584866 -2164.67332725797 -0.011933391743 -2164.67343739758 -0.000110139616 -2164.67351369152 -0.000076293941 -2164.67352472461 -0.000011033086 -2164.67367948220 -0.000154757588 -2164.67368588065 -0.000006398453 -2164.67368107465 0.000004806006 -2164.67368703888 -0.000005964237 -2164.67368725299 -0.000000214106 -2164.67368725699 -0.000000003998 -2164.67368725741 -0.000000000420 -2164.67368725747 -0.000000000065 -2164.67368725748 -0.000000000011 -2164.67368726 18 2.156692395605e+03 -9.361250197387e+03 2.909507195034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254260 IEndB= 254260 NGot= 402653184 MDV= 402493127 LenX= 402493127 LenY= 402415402 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 7.86D+02 2.07D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.47D+02 2.16D+00. 105 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.25D+00 1.49D-01. 105 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.74D-03 4.76D-03. 90 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.97D-07 5.00D-05. 22 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 5.89D-11 6.21D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 9.42D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 535 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.181 -5.845 260.900 1.733 -12.843 155.917 609.240 -7.925 493.785 -1.893 -40.219 272.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5885S 2018-03-30T22:10:00.000+02:00 -100.72183 -100.71837 -100.70812 -14.02521 -9.99141 -9.98886 -9.97750 -9.96610 -9.96443 -9.96396 -9.94962 -9.94417 -9.94408 -9.93916 -9.93906 -9.93503 -9.93179 -9.93057 -9.92876 -9.92861 -9.92632 -9.92139 -9.91578 -9.20083 -9.19735 -9.18713 -7.02655 -7.02320 -7.01289 -7.01288 -7.01254 -7.00936 -7.00895 -6.99924 -6.99876 -0.87933 -0.84462 -0.82233 -0.80518 -0.79382 -0.76310 -0.73387 -0.72919 -0.71190 -0.69918 -0.69600 -0.66194 -0.65622 -0.65424 -0.60723 -0.58066 -0.55993 -0.54610 -0.53633 -0.50279 -0.49674 -0.48492 -0.47044 -0.46491 -0.45757 -0.45198 -0.44067 -0.42320 -0.42010 -0.41557 -0.40342 -0.40197 -0.39950 -0.39592 -0.38853 -0.38028 -0.37403 -0.36019 -0.35487 -0.34838 -0.33573 -0.33017 -0.32351 -0.30750 -0.28839 -0.28794 -0.28151 -0.27316 -0.26767 -0.25781 -0.25515 -0.25393 -0.24869 -0.24520 -0.24219 -0.21281 -0.19383 -0.08981 -0.07724 -0.05676 -0.04872 -0.02767 -0.02432 -0.02021 -0.01005 -0.00611 -0.00316 0.00177 0.04832 0.06666 0.08207 0.08448 0.09600 0.10051 0.10672 0.10772 0.11263 0.12154 0.12723 0.13256 0.13590 0.14271 0.14679 0.15018 0.16032 0.16926 0.17081 0.17561 0.18203 0.18882 0.19298 0.19938 0.20739 0.21767 0.22645 0.23031 0.24354 0.24604 0.25024 0.25262 0.25575 0.26434 0.26901 0.28149 0.28894 0.29600 0.29843 0.30736 0.31287 0.31635 0.31826 0.32399 0.33135 0.33512 0.34109 0.34664 0.35060 0.35886 0.36188 0.36694 0.37349 0.38342 0.38645 0.39146 0.39363 0.40063 0.40257 0.40805 0.41914 0.42564 0.43528 0.44220 0.45830 0.46206 0.46656 0.46992 0.48137 0.48387 0.49683 0.50331 0.51733 0.52216 0.52825 0.54373 0.55292 0.55868 0.56231 0.56306 0.58444 0.59603 0.59958 0.60818 0.61783 0.63324 0.64862 0.66391 0.67819 0.67988 0.68969 0.69473 0.70570 0.71494 0.74619 0.76267 0.77062 0.77205 0.78543 0.78938 0.82020 0.82626 0.83035 0.84001 0.85442 0.86605 0.89839 0.91220 0.92913 0.93875 0.94489 0.95310 0.95514 0.95691 0.98216 0.99502 1.01366 1.02395 1.04345 1.07687 1.09230 1.10199 1.11698 1.13606 1.14515 1.15783 1.20247 1.21558 1.22495 1.23851 1.26761 1.27467 1.28681 1.31643 1.34824 1.36686 1.40418 1.42931 1.49777 1.54755 5.85751 5.86561 5.87130 5.89110 5.89625 5.89966 5.90284 5.90617 5.94549 8.78470 8.82425 8.86853 22.24476 22.36114 22.40961 22.41931 22.49384 22.55216 22.56807 22.60622 22.61909 22.62759 22.64512 22.67246 22.70544 22.71665 22.72197 22.74306 22.75091 22.78403 22.79591 31.52364 217.68286 217.72927 217.78302 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 Cl Cl Cl N C C C C C C 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 -0.039953 -0.042094 -0.051858 -0.106276 -0.430331 0.299497 0.266789 0.337803 0.204757 -0.381871 -0.396356 -0.316422 -0.383477 -0.448743 -0.446512 -0.132985 -0.111009 -0.266902 -0.223204 0.212153 0.206927 -0.490843 -0.483186 0.287695 0.274750 0.295572 0.273543 0.230500 0.268965 0.216863 0.274364 0.281545 0.257889 0.280426 0.281982 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl N C C C C C C C C C C C C C C C C C C C -0.039953 -0.042094 -0.051858 -0.106276 -0.142637 0.299497 0.266789 0.337803 0.204757 -0.107122 -0.100783 -0.316422 -0.109934 0.050723 0.044716 -0.132985 -0.111009 0.014643 0.034685 0.212153 0.206927 -0.210417 -0.201204 0.00000 -3.21507905e-01 4.86240543e-01 2.21223210e-02 3.30181086e+02 -5.84451963e+00 2.60899574e+02 1.73336197e+00 -1.28430693e+01 1.55917429e+02 -5.5936 -2.7227 -0.0021 -0.0018 -0.0016 4.9364 19.3939 26.8401 37.2196 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 19.3538 26.8311 37.2182 49.0917 70.4064 81.4768 101.9810 110.7624 130.3756 145.6870 153.7865 172.7323 194.2121 216.4798 224.9754 242.6678 250.0660 282.3515 309.9100 319.5349 325.9180 342.2564 371.5964 382.8892 389.3732 406.5130 442.0538 481.8613 526.1273 538.8452 562.4021 566.4884 568.2363 596.8362 633.9330 635.9138 639.3877 669.8901 673.2212 680.2411 694.1208 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