Gaussian 09 GINC-KIMIK2071 CBGUSER 000278289 EM64L-G09RevD.01 25-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 252.20499999999987 0 1 AuxInfo=1/0/N:17,15,18,7,8,9,10,14,12,13,16,11,5,6,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,15.1,16.1,18.1/rA:32S1OO1O1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s2s7;s2s8;s1s5;s11;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7870.inp" -scrdir="/scratch/" chk=000278289.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 000278289 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 11 9 10 6 6 7 8 11 16 9 19 20 10 21 22 23 24 25 26 12 13 27 28 14 15 16 29 17 30 18 18 31 32 1.6707 1.4377 1.4431 1.2193 1.2218 1.4898 1.492 1.3497 1.4815 1.5401 1.1098 1.117 1.5357 1.1146 1.119 1.1065 1.1042 1.1045 1.1061 1.5069 1.5045 1.1229 1.1117 1.3979 1.4081 1.4035 1.094 1.3957 1.0976 1.4002 1.3984 1.0918 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 3 3 4 5 5 5 9 9 19 5 5 5 10 10 21 2 2 2 7 7 23 2 2 2 8 8 25 1 1 5 11 11 11 13 13 27 12 12 14 13 13 16 13 13 17 6 6 14 15 15 18 16 16 17 2 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 8 11 11 4 16 16 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 12 12 13 27 28 27 28 28 14 15 15 16 29 29 17 30 30 14 18 18 18 31 31 17 32 32 112.8465 112.2835 124.7265 122.8637 124.7675 117.7974 117.4344 109.4952 111.9153 108.3365 110.5799 109.8831 106.5572 109.3556 108.2604 111.7324 110.7283 110.2445 106.478 110.3809 102.47 109.4384 111.8958 112.1121 110.1136 110.5544 109.3648 102.2715 112.1942 111.987 110.0122 121.2588 117.9919 120.738 111.6986 108.9747 111.6478 108.7106 111.8052 103.6227 120.2654 120.0568 119.6708 119.1157 121.6484 119.2337 120.4615 119.4987 120.0395 118.8586 119.5258 121.6155 120.4298 119.8669 119.7033 118.7045 120.1493 121.1462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 4 4 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 5 5 5 11 11 27 27 28 28 12 12 15 15 12 12 14 14 13 13 29 29 13 13 30 30 6 6 14 14 15 15 31 31 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 23 24 8 25 26 9 19 20 9 19 20 10 21 22 10 21 22 1 12 1 12 14 18 14 18 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 13 27 28 13 27 28 14 15 14 15 14 15 16 29 16 29 17 30 17 30 6 18 6 18 18 31 18 31 17 32 17 32 16 32 16 32 -58.9503 -178.2643 64.8942 59.1091 -64.9058 178.4997 -55.0729 -178.054 64.7564 120.9299 -2.0513 -119.2409 55.0577 -65.6688 177.3908 -121.0313 118.2422 1.3019 -178.4523 2.7908 -2.8564 178.3866 -176.503 3.6073 3.7736 -176.1162 55.525 168.9517 -66.7613 179.2944 -67.2789 57.0081 -63.3514 50.0752 174.3622 -55.4822 66.8915 -168.8228 63.7291 -173.8972 -49.6116 -178.7019 -56.3282 67.9575 -96.5742 23.5521 137.4072 82.2225 -157.6512 -43.7961 -120.0199 60.9461 119.699 -59.3351 5.9123 -173.1217 -179.6109 -0.1499 -0.5731 178.8879 179.4447 -0.7289 0.4049 -179.7687 -179.4408 0.4465 1.0849 -179.0277 -0.0924 179.9514 -179.9178 0.1259 179.7504 -0.3373 -0.1362 179.7761 -0.0429 -179.9543 179.9135 0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8716 LenP2D= 28226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.40D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00581 0.00607 0.00636 0.00799 0.01023 0.01505 0.01594 0.01643 0.02040 0.02061 0.02073 0.02087 0.02100 0.02117 0.02127 0.02444 0.03164 0.03268 0.04280 0.04866 0.04986 0.05334 0.05445 0.05832 0.06186 0.06342 0.06409 0.08926 0.08973 0.09038 0.09267 0.09730 0.10170 0.10863 0.11625 0.11699 0.13259 0.13589 0.15756 0.15980 0.16007 0.16009 0.16597 0.16838 0.18367 0.21785 0.22015 0.23318 0.23533 0.23926 0.25005 0.25033 0.25101 0.25163 0.27286 0.27688 0.28730 0.29382 0.31339 0.31476 0.31714 0.31875 0.31975 0.32140 0.32407 0.32449 0.32782 0.32979 0.33048 0.33200 0.33234 0.33952 0.34248 0.34393 0.34608 0.35976 0.38234 0.38869 0.39340 0.41094 0.41873 0.44775 0.45452 0.46007 0.46513 0.54170 0.58491 0.74425 0.95119 RFO step: Lambda=-9.73152914D-08. 1 2 0.00140205 0.00000082 0.00000053 0.00000024 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 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 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 3.26060 2.77328 2.78719 2.43904 2.44253 2.80867 2.80942 2.59531 2.80631 2.92039 2.07579 2.09383 2.90999 2.09322 2.08545 2.08291 2.10134 2.09902 2.08176 2.89918 2.89462 2.08377 2.09161 2.66825 2.68604 2.66828 2.06882 2.66943 2.07169 2.66492 2.66589 2.06878 2.06542 1.91739 1.95042 2.19814 2.13455 2.16308 2.06076 2.05934 1.91947 1.94139 1.88963 1.92487 1.90476 1.88269 1.91793 1.89163 1.88699 1.91768 1.94421 1.90439 1.93963 1.84571 1.92189 1.92763 1.91711 1.91070 1.94409 1.91760 1.84145 1.91784 1.93061 1.91084 2.15735 2.06923 2.05629 1.98251 1.84383 1.94569 1.90469 1.91935 1.86202 2.10430 2.10385 2.07458 2.08395 2.12628 2.07290 2.10854 2.07424 2.10041 2.07026 2.07748 2.13545 2.10595 2.09014 2.08709 2.05791 2.09026 2.13502 -1.02057 -3.11280 1.10779 1.02207 -1.10726 3.11774 -0.96815 -3.10586 1.11164 2.18653 0.04881 -2.01687 0.96621 -1.12957 3.09153 -2.18791 1.99950 -0.06259 3.12090 0.00683 -0.00631 -3.12039 -3.12069 0.02299 0.02398 -3.11552 0.99445 3.03727 -1.13669 -3.14129 -1.09847 1.01076 -1.07605 0.96676 3.07599 -0.99025 1.13895 -3.03243 1.08964 -3.06434 -0.95254 -3.08106 -0.95186 1.15994 -1.78815 0.29892 2.31489 1.32735 -2.86877 -0.85279 -2.32614 0.84833 1.90497 -1.20374 -0.13193 3.04254 -3.11167 0.01851 -0.00241 3.12777 3.10966 -0.02884 0.00039 -3.13810 -3.13620 0.00324 0.01646 -3.12729 0.00094 -3.13717 3.13939 0.00128 3.13753 -0.00460 -0.00189 3.13916 -0.00021 -3.14125 3.13790 -0.00314 0.00000 -0.00002 -0.00001 -0.00009 -0.00009 0.00002 0.00002 -0.00002 0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00004 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 0.00000 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 0.00012 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00001 0.00043 0.00001 0.00001 -0.00001 0.00005 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00008 0.00002 -0.00001 -0.00005 0.00003 0.00002 -0.00011 -0.00002 0.00000 -0.00001 -0.00008 0.00005 0.00000 -0.00001 0.00000 -0.00004 0.00007 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00005 -0.00006 -0.00005 0.00001 0.00007 -0.00005 -0.00003 0.00008 -0.00001 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0.00000 0.00006 0.00000 0.00007 -0.00009 -0.00005 -0.00004 -0.00019 -0.00020 0.00002 0.00001 0.00000 0.00019 0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00008 -0.00002 0.00001 -0.00002 0.00004 -0.00006 -0.00004 0.00000 -0.00002 0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00013 -0.00020 0.00003 0.00017 0.00021 -0.00009 -0.00011 -0.00010 0.00010 0.00009 0.00001 -0.00002 -0.00008 -0.00007 0.00005 0.00005 -0.00006 -0.00002 0.00005 -0.00008 0.00000 0.00002 0.00005 -0.00003 0.00004 -0.00001 0.00006 -0.00001 -0.00007 0.00003 0.00001 0.00011 -0.00017 0.00006 -0.00012 0.00008 0.00008 0.00001 0.00010 -0.00015 -0.00007 0.00006 0.00001 -0.00010 0.00006 0.00004 0.00004 -0.00001 -0.00002 -0.00006 -0.00008 0.00014 0.00000 -0.00005 0.00005 -0.00009 0.00003 0.00006 0.00010 0.00009 0.00003 -0.00021 -0.00015 -0.00019 -0.00054 -0.00056 -0.00058 -0.00108 -0.00110 -0.00112 0.00042 0.00050 0.00039 0.00093 0.00102 0.00090 0.00022 0.00011 -0.00037 -0.00047 0.00009 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0.00005 -0.00011 0.00000 -0.00002 0.00003 -0.00015 0.00012 -0.00027 0.00003 0.00012 0.00013 -0.00005 0.00007 -0.00002 0.00003 0.00000 -0.00021 0.00011 0.00010 0.00007 -0.00005 -0.00002 -0.00018 -0.00019 0.00037 -0.00001 -0.00004 0.00005 -0.00022 0.00013 0.00010 0.00027 0.00020 0.00016 -0.00031 -0.00023 -0.00026 -0.00064 -0.00061 -0.00071 -0.00172 -0.00169 -0.00179 0.00056 0.00071 0.00042 0.00160 0.00174 0.00146 0.00039 0.00048 -0.00080 -0.00071 0.00004 0.00000 -0.00013 -0.00017 0.00021 0.00029 0.00027 0.00029 0.00038 0.00036 0.00026 0.00034 0.00032 -0.00010 -0.00010 -0.00019 -0.00019 -0.00019 -0.00028 -0.00010 -0.00010 -0.00019 -0.00033 -0.00030 -0.00014 -0.00041 -0.00039 -0.00023 0.00153 0.00146 0.00158 0.00151 0.00144 0.00137 -0.00008 -0.00007 -0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00005 0.00001 0.00005 0.00000 0.00003 0.00007 -0.00002 0.00007 -0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00005 0.00005 3.26062 2.77324 2.78714 2.43887 2.44236 2.80869 2.80940 2.59533 2.80694 2.92042 2.07578 2.09380 2.91010 2.09319 2.08545 2.08293 2.10133 2.09902 2.08177 2.89919 2.89462 2.08377 2.09155 2.66833 2.68599 2.66813 2.06880 2.66941 2.07170 2.66477 2.66598 2.06878 2.06540 1.91752 1.95019 2.19824 2.13469 2.16331 2.06065 2.05923 1.91936 1.94153 1.88966 1.92483 1.90475 1.88268 1.91781 1.89165 1.88712 1.91761 1.94409 1.90456 1.93962 1.84577 1.92188 1.92765 1.91704 1.91071 1.94413 1.91765 1.84150 1.91773 1.93061 1.91083 2.15738 2.06908 2.05640 1.98223 1.84385 1.94581 1.90482 1.91931 1.86210 2.10428 2.10388 2.07458 2.08374 2.12639 2.07300 2.10861 2.07419 2.10038 2.07008 2.07729 2.13582 2.10594 2.09010 2.08714 2.05769 2.09038 2.13512 -1.02031 -3.11260 1.10795 1.02176 -1.10749 3.11747 -0.96878 -3.10647 1.11093 2.18481 0.04712 -2.01866 0.96678 -1.12886 3.09195 -2.18631 2.00124 -0.06114 3.12129 0.00731 -0.00711 -3.12110 -3.12066 0.02299 0.02385 -3.11569 0.99466 3.03756 -1.13642 -3.14100 -1.09809 1.01111 -1.07580 0.96711 3.07631 -0.99035 1.13886 -3.03262 1.08945 -3.06453 -0.95282 -3.08117 -0.95196 1.15975 -1.78847 0.29861 2.31475 1.32694 -2.86916 -0.85302 -2.32461 0.84979 1.90655 -1.20223 -0.13049 3.04391 -3.11175 0.01844 -0.00242 3.12777 3.10969 -0.02881 0.00035 -3.13815 -3.13619 0.00328 0.01646 -3.12726 0.00101 -3.13719 3.13946 0.00127 3.13755 -0.00459 -0.00191 3.13914 -0.00025 -3.14128 3.13795 -0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000016 0.004303 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.893393e-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 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 11 9 10 6 6 7 8 11 16 9 19 20 10 21 22 23 24 25 26 12 13 27 28 14 15 16 29 17 30 18 18 31 32 1.7254 1.4676 1.4749 1.2907 1.2925 1.4863 1.4867 1.3734 1.485 1.5454 1.0985 1.108 1.5399 1.1077 1.1036 1.1022 1.112 1.1108 1.1016 1.5342 1.5318 1.1027 1.1068 1.412 1.4214 1.412 1.0948 1.4126 1.0963 1.4102 1.4107 1.0948 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 9 7 7 8 3 3 4 5 5 5 9 9 19 5 5 5 10 10 21 2 2 2 7 7 23 2 2 2 8 8 25 1 1 5 11 11 11 13 13 27 12 12 14 13 13 16 13 13 17 6 6 14 15 15 18 16 16 17 2 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 8 11 11 4 16 16 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 12 12 13 27 28 27 28 28 14 15 15 16 29 29 17 30 30 14 18 18 18 31 31 17 32 32 109.8584 111.751 125.9439 122.3007 123.9354 118.0728 117.9915 109.9777 111.2333 108.2681 110.2868 109.1348 107.87 109.8894 108.3824 108.1166 109.8748 111.395 109.1134 111.1326 105.7512 110.1163 110.4448 109.8425 109.4749 111.3884 109.8704 105.5074 109.8839 110.6156 109.4833 123.607 118.5581 117.8167 113.5894 105.6435 111.4801 109.1306 109.9709 106.6859 120.5673 120.5418 118.8648 119.4015 121.8267 118.7686 120.8102 118.8452 120.3444 118.617 119.0308 122.3521 120.6618 119.7562 119.5816 117.9093 119.7628 122.3279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 4 4 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 5 5 5 11 11 27 27 28 28 12 12 15 15 12 12 14 14 13 13 29 29 13 13 30 30 6 6 14 14 15 15 31 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 23 24 8 25 26 9 19 20 9 19 20 10 21 22 10 21 22 1 12 1 12 14 18 14 18 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 13 27 28 13 27 28 14 15 14 15 14 15 16 29 16 29 17 30 17 30 6 18 6 18 18 31 18 31 17 32 17 32 16 32 16 -58.4745 -178.3503 63.4717 58.5605 -63.4414 178.6331 -55.4706 -177.9527 63.6921 125.279 2.7969 -115.5584 55.3599 -64.7194 177.1316 -125.3581 114.5627 -3.5864 178.8146 0.3911 -0.3617 -178.7852 -178.8025 1.3171 1.3742 -178.5062 56.9778 174.0227 -65.1275 -179.9826 -62.9377 57.9121 -61.6534 55.3915 176.2413 -56.737 65.2571 -173.7455 62.4319 -175.574 -54.5766 -176.5319 -54.5378 66.4596 -102.4533 17.1267 132.6335 76.0518 -164.3681 -48.8614 -133.2782 48.6056 109.1467 -68.9694 -7.559 174.3248 -178.2855 1.0605 -0.1381 179.2078 178.1705 -1.6522 0.0226 -179.8001 -179.6908 0.1854 0.9432 -179.1806 0.0536 -179.7465 179.8737 0.0736 179.7673 -0.2636 -0.1084 179.8607 -0.0119 -179.9801 179.7885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.20499999999987 AuxInfo=1/0/N:17,15,18,7,8,9,10,14,12,13,16,11,5,6,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,15.1,16.1,18.1/rA:32S1OO1O1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s2s7;s2s8;s1s5;s11;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.117977 0.000000 8.170105 8.861649 0.000000 7.522603 7.423545 2.162990 0.000000 2.636859 2.843793 7.145303 6.074754 0.000000 7.246282 7.799984 1.219288 1.221810 6.102111 0.000000 4.053475 2.445658 6.555895 5.193075 1.489758 5.462119 0.000000 3.032037 2.448854 8.344107 7.367690 1.491995 7.367534 2.476103 0.000000 4.924133 1.437750 7.819840 6.221279 2.474389 6.696265 1.540081 2.884581 0.000000 4.146020 1.443059 9.322787 8.070680 2.470459 8.275326 2.880161 1.535690 2.400135 0.000000 1.670659 4.091430 6.992559 6.076099 1.349719 5.964325 2.516350 2.496660 3.561058 3.542536 0.000000 2.724906 5.011925 6.071729 5.085644 2.484285 5.001287 2.970059 3.882717 4.090239 4.769756 1.506919 0.000000 3.565038 5.801194 4.729787 4.123013 3.231112 3.765302 3.472105 4.591167 4.868552 5.691980 2.492122 1.504476 0.000000 4.874298 6.085698 3.572203 2.726783 3.947904 2.484361 3.640977 5.345360 4.983187 6.295221 3.572316 2.517462 1.397918 0.000000 3.558364 6.673704 4.950506 4.939285 3.930566 4.259432 4.481240 5.039991 5.944899 6.359053 3.073132 2.523584 1.408144 2.426086 0.000000 5.879269 7.151392 2.316558 2.314250 5.059069 1.481533 4.731247 6.339067 6.123558 7.395537 4.733629 3.799877 2.415244 1.403528 2.777922 0.000000 4.856446 7.656826 4.140860 4.720549 5.050262 3.765570 5.404711 6.089603 6.925745 7.451676 4.376613 3.809043 2.433872 2.807757 1.395743 2.407670 0.000000 5.891829 7.881806 2.744691 3.574086 5.543883 2.489999 5.523002 6.682122 7.015721 7.928817 5.078698 4.322276 2.817888 2.447614 2.425016 1.400190 1.398393 0.000000 4.340723 3.406663 5.798259 4.285628 2.164515 4.640032 1.109777 3.450607 2.192037 3.889531 2.674311 2.509978 2.888408 2.799373 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.74100 1.22741 0.97691 1.00958 1.05229 0.90391 1.80240 1.79426 1.80117 0.21130 0.21258 0.21147 0.73571 0.63418 0.72129 0.82872 0.45156 0.72442 1.13234 0.85941 0.94629 0.88117 1.20265 1.09271 1.13969 0.37406 0.30012 0.29525 1.13260 0.85893 0.98240 0.90669 0.94220 1.25739 1.15000 0.19235 0.39519 0.36233 1.13259 0.85894 0.98160 0.90520 1.20526 1.14957 0.99620 0.35038 0.33578 0.27320 1.15922 0.83105 0.82742 0.66870 1.05846 0.96904 1.04437 0.25571 0.00722 0.20577 1.15950 0.83051 0.90115 0.56294 0.98142 1.01672 0.98457 0.10861 0.21924 0.20638 1.17430 0.81417 0.73362 0.64088 0.92004 0.79920 0.92252 0.09307 0.09037 0.17852 1.17429 0.81420 0.73286 0.62297 0.81793 0.98562 0.83790 0.06231 0.20096 0.11331 1.17438 0.81417 0.74698 0.59526 0.80808 0.97372 0.82184 0.06162 0.21436 0.10042 1.17438 0.81419 0.74853 0.59355 0.91116 0.77256 0.91763 0.11256 0.09084 0.17273 1.17448 0.81403 0.77090 0.52323 0.81149 0.89106 0.84864 0.20695 0.01426 0.16308 1.17420 0.81410 0.71883 0.71502 0.86566 0.95396 0.88444 0.05650 0.33972 0.13742 1.17437 0.81394 0.75910 0.35708 0.87775 0.87119 0.84855 -0.08704 -0.15931 -0.05859 1.17433 0.81394 0.75080 0.57509 0.89016 0.88353 0.86319 0.18015 0.21274 0.23181 1.17439 0.81397 0.75668 0.56507 0.89604 0.89001 0.83121 0.09945 0.21845 0.14125 1.17436 0.81390 0.76793 0.35851 0.90595 0.80467 0.87801 -0.09427 0.03682 0.01377 1.17438 0.81409 0.75644 0.52294 0.89856 0.87127 0.85359 0.02123 0.08379 0.18693 1.17436 0.81403 0.75395 0.57564 0.92643 0.86744 0.83182 0.16921 0.12207 0.15509 0.51112 0.25810 0.50614 0.25197 0.50744 0.25866 0.49329 0.24325 0.51239 0.25651 0.51513 0.28448 0.51456 0.27290 0.51280 0.25728 0.49793 0.21660 0.51026 0.26101 0.50928 0.21181 0.50789 0.20963 0.51537 0.24117 0.50691 0.20728 -2.1157 0.6991 -0.5488 2.2948 -122.2204 -131.3030 -109.8952 14.4868 -9.6011 5.3549 -1.0809 -10.1634 11.2443 14.4868 -9.6011 5.3549 37.5643 -96.0021 -47.4896 41.2809 43.7296 -54.2705 8.1377 -16.6599 -20.0088 12.2403 -5699.3861 -1996.4750 -747.5246 317.1893 -452.8893 393.5488 308.7414 -393.2779 292.4374 -1447.1213 -975.1282 -457.5925 111.9481 -228.2215 136.5798 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 0 252.20499999999987 AuxInfo=1/0/N:17,15,18,7,8,9,10,14,12,13,16,11,5,6,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,15.1,16.1,18.1/rA:32S1OO1O1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s2s7;s2s8;s1s5;s11;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.303503 0.000000 8.510970 9.000066 0.000000 7.822434 7.764081 2.280161 0.000000 2.736145 2.899858 7.391658 6.419012 0.000000 7.519425 7.960749 1.290686 1.292530 6.327456 0.000000 4.149200 2.485426 6.698285 5.531967 1.486282 5.614905 0.000000 3.128040 2.490635 8.612850 7.764772 1.486680 7.623719 2.461079 0.000000 5.065902 1.467559 7.874444 6.451079 2.483307 6.762760 1.545405 2.884938 0.000000 4.283844 1.474918 9.519080 8.403239 2.477742 8.467082 2.879318 1.539901 2.408252 0.000000 1.725433 4.197504 7.247046 6.341838 1.373380 6.170074 2.547859 2.505691 3.628507 3.594708 0.000000 2.803881 5.100633 6.188997 5.148589 2.491253 5.047958 2.965729 3.891735 4.133327 4.822708 1.534181 0.000000 3.744017 5.776368 4.819279 4.181492 3.224465 3.788414 3.361699 4.582775 4.784907 5.686307 2.565321 1.531767 0.000000 5.099251 6.208335 3.649876 2.769836 4.109312 2.491514 3.729831 5.512074 5.027629 6.429712 3.741617 2.557303 1.411978 0.000000 3.747117 6.458802 5.020163 5.009182 3.774725 4.276364 4.184439 4.858044 5.702557 6.197733 3.069968 2.565044 1.421389 2.439618 0.000000 6.138437 7.198129 2.382265 2.382797 5.196104 1.485036 4.752269 6.485388 6.090776 7.489238 4.901798 3.848945 2.438222 1.411992 2.791370 0.000000 5.093045 7.422062 4.187872 4.799226 4.950051 3.777338 5.125120 5.955197 6.663074 7.301766 4.427811 3.867505 2.464268 2.826638 1.412601 2.416869 0.000000 6.168155 7.772517 2.778503 3.652795 5.578640 2.495314 5.386217 6.705919 6.850678 7.903577 5.210855 4.391446 2.860070 2.472549 2.453188 1.410213 1.410729 0.000000 4.414782 3.432911 5.898560 4.550663 2.144345 4.737207 1.098461 3.422028 2.184504 3.875934 2.692215 2.489721 2.753594 2.843550 3.845542 3.962607 4.738764 4.805994 0.000000 4.703472 2.747947 6.402896 5.524201 2.114037 5.460185 1.108009 2.722483 2.176817 3.279995 3.212653 3.658643 3.641470 3.902991 4.204943 4.638568 4.905299 5.114023 1.783608 0.000000 3.800600 2.769644 8.424251 7.804826 2.115615 7.550696 2.732751 1.107686 3.301030 2.181294 3.173532 4.455009 4.810275 5.662374 4.881755 6.434904 5.777448 6.512334 3.737176 2.524384 0.000000 2.513215 3.451256 9.223059 8.461292 2.109126 8.246195 3.400782 1.103570 3.870630 2.197503 2.567094 4.094040 4.894544 6.012308 4.995263 6.998089 6.164752 7.093426 4.236507 3.721332 1.801490 0.000000 6.088679 2.060791 7.700225 6.202447 3.439823 6.633581 2.189337 3.864623 1.102229 3.336860 4.561740 4.847450 5.290904 5.253608 6.261733 6.188384 7.065609 7.048802 2.549899 2.488983 4.084933 4.901667 0.000000 4.983182 2.124318 8.306819 6.690393 2.779249 7.115058 2.188924 3.306844 1.111979 2.692217 3.631905 4.022879 4.955971 5.233433 6.008795 6.445426 7.092359 7.300570 2.513505 3.098533 3.996569 4.098678 1.807943 0.000000 4.155899 2.126696 9.931562 8.648564 2.774212 8.804118 3.301539 2.183705 2.689644 1.110753 3.597929 4.752695 5.860649 6.635815 6.497757 7.824339 7.716953 8.330520 4.114943 3.978557 3.099929 2.507011 3.678266 2.493915 0.000000 4.963219 2.063439 10.403561 9.383654 3.435907 9.402517 3.857903 2.186195 3.332463 1.101622 4.520040 5.838795 6.646579 7.422745 7.025108 8.414589 8.077621 8.735408 4.901771 4.060548 2.492633 2.589053 4.113254 3.676791 1.806539 0.000000 2.721177 5.990125 6.717579 5.737623 3.346623 5.613536 4.014974 4.612332 5.075710 5.546529 2.117065 1.102682 2.160857 3.195716 2.917042 4.406275 4.222242 4.848514 3.556095 4.738606 5.259756 4.586295 5.836316 4.813317 5.325674 6.531746 0.000000 3.621253 4.851569 6.230860 4.813391 2.747436 4.993391 2.790272 4.191958 3.677358 4.803123 2.195995 1.106834 2.174743 2.637882 3.470338 4.045827 4.638029 4.887692 2.084474 3.653871 4.833090 4.564804 4.277287 3.395082 4.628396 5.885334 1.772528 0.000000 5.549041 6.075343 3.954514 2.405650 4.314168 2.672432 3.703004 5.762338 4.747168 6.447180 4.060401 2.795524 2.196034 1.094772 3.447961 2.163368 3.920611 3.446940 2.650272 4.044470 6.025351 6.346932 4.853362 4.818231 6.552184 7.490424 3.437733 2.417581 0.000000 2.998514 6.479126 6.094798 6.079838 3.671192 5.372622 4.444495 4.537794 5.911445 5.974737 2.814861 2.752383 2.173876 3.428263 1.096290 3.887645 2.182202 3.446415 4.320047 4.519489 4.602485 4.445079 6.617634 6.179039 6.242881 6.719988 2.906988 3.816390 4.353704 0.000000 5.486605 8.108296 4.852177 5.773102 5.629384 4.662418 5.942913 6.454340 7.487431 7.885078 5.098848 4.738485 3.452206 3.921343 2.174617 3.413341 1.094752 2.171051 5.682871 5.636231 6.175226 6.551867 7.927835 7.963492 8.352377 8.567073 4.999287 5.602506 5.015339 2.509783 0.000000 7.191322 8.661723 2.438488 3.978970 6.587737 2.696207 6.328459 7.651529 7.767646 8.851270 6.276750 5.484000 3.952645 3.452784 3.456640 2.171070 2.198597 1.092971 5.766443 5.947101 7.363046 8.054142 7.882464 8.275068 9.334784 9.643146 5.920038 5.954531 4.329591 4.367870 2.535810 0.000000 0.6008333 0.2008185 0.1654215 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8680 LenP2D= 28071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.94D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1197.37009434926 -1197.37272868493 -0.002634335667 -1195.30752521386 2.065203471073 -1197.41704059562 -2.109515381767 -1197.63808705406 -0.221046458435 -1197.67097888025 -0.032891826196 -1197.68883459652 -0.017855716270 -1197.70624630300 -0.017411706473 -1197.70776899299 -0.001522689993 -1197.70807114148 -0.000302148490 -1197.70814822234 -0.000077080854 -1197.70820150435 -0.000053282017 -1197.70822440602 -0.000022901668 -1197.70823219951 -0.000007793486 -1197.70814355449 0.000088645019 -1197.70814396116 -0.000000406677 -1197.70814395867 0.000000002498 -1197.70814415096 -0.000000192293 -1197.70814422678 -0.000000075819 -1197.70814423095 -0.000000004171 -1197.70814423116 -0.000000000214 -1197.70814423121 -0.000000000049 -1197.70814423122 -0.000000000005 -1197.70814423 23 1.193891252525e+03 -5.650491604602e+03 1.839834204577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.32372178e-01 2.75044535e-01 -2.15931058e-01 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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004485021 0.038087766 -0.016312430 -0.010576985 -0.017455254 -0.004440799 0.089189483 -0.019765637 -0.031351510 -0.051208545 -0.049529892 0.063587383 -0.007176995 -0.021853583 0.001446283 -0.031176239 0.057087032 -0.026498902 0.008120567 -0.003935371 0.000980136 -0.001488033 0.005738342 -0.011364814 0.003162267 -0.011243191 0.002258735 -0.004609847 -0.002259066 -0.009089776 -0.001146004 0.003688726 0.005262006 -0.003288825 0.008275564 0.024699576 -0.000521473 -0.001129287 0.003150833 0.001710571 -0.007326936 0.004471356 -0.005515157 0.009772020 -0.004742661 -0.003726844 0.006518561 -0.002743975 0.005602979 0.004146807 -0.006896367 0.012946416 -0.006291980 -0.002809277 -0.005113848 0.001876998 -0.005189600 -0.003956130 0.003092255 0.003261340 -0.002010378 -0.000353699 0.005023736 0.006221042 -0.006624562 0.009316131 0.005503841 0.003830765 0.004642678 0.002813242 0.003740849 0.005119981 0.000284453 0.006242590 0.000391514 0.001735956 0.007995334 -0.001078783 -0.004225357 -0.009066984 -0.009461146 0.002964808 -0.001784527 -0.003278950 0.000420563 -0.000311425 0.000318593 -0.000752022 -0.001285784 0.001342453 0.001176006 0.000965108 -0.001291057 -0.000874494 -0.000841538 0.001277315 0.089189483 0.017279092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1197.73026854647 -1197.73028230233 -0.000013755855 -1197.73028050956 0.000001792773 -1197.73028262794 -0.000002118381 -1197.73028267172 -0.000000043779 -1197.73028271086 -0.000000039149 -1197.73028271511 -0.000000004247 -1197.73028271554 -0.000000000432 -1197.73028271561 -0.000000000063 -1197.73028271560 0.000000000006 -1197.73028272 10 1.192959601389e+03 -5.607804394131e+03 1.819043126955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -88.041420 -18.807484 -18.807200 -18.784660 -14.217953 -14.071411 -9.998491 -9.984704 -9.969777 -9.965711 -9.964431 -9.956271 -9.950740 -9.946071 -9.945652 -9.941774 -9.939041 -9.937718 -7.643336 -5.666808 -5.660409 -5.653708 -1.116367 -0.961353 -0.960951 -0.905085 -0.827846 -0.766404 -0.739335 -0.734815 -0.717189 -0.662873 -0.649319 -0.646336 -0.614899 -0.578876 -0.572332 -0.542274 -0.516620 -0.505879 -0.475429 -0.471958 -0.463272 -0.458434 -0.451822 -0.447486 -0.443516 -0.433909 -0.422900 -0.416850 -0.409457 -0.395508 -0.388735 -0.377317 -0.356765 -0.354655 -0.350711 -0.345232 -0.342246 -0.315949 -0.308485 -0.282431 -0.276384 -0.265960 -0.263645 -0.257108 -0.245331 -0.233009 -0.203243 -0.182634 -0.145545 -0.079954 -0.068245 -0.057472 0.027378 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3.111796 3.836040 3.235088 2.871705 4.844997 5.191587 5.362682 13.855665 13.885374 13.889506 29.721091 57.408347 57.405620 57.401273 57.411153 57.409237 57.408939 57.376293 57.399003 57.391444 57.385727 57.397545 57.383621 80.066736 80.071450 105.851845 105.847619 105.838574 495.148065 1.192959601389D+03 PT3493.800S 2018-03-25T15:23:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.040171 -0.223698 -0.180074 -0.188726 -0.026966 0.028955 -0.366681 -0.362338 -0.310829 -0.308129 -0.218136 -0.659839 0.602954 -0.575747 -0.386526 0.340346 -0.183214 -0.390024 0.230781 0.241887 0.233901 0.263462 0.231098 0.200391 0.212538 0.229922 0.285471 0.228730 0.278913 0.282478 0.243455 0.285818 0.00000 -14.07141 -9.99849 -9.98470 -9.96978 -9.96571 -9.96443 -9.95627 -9.95074 -9.94607 -9.94565 -9.94177 -9.93904 -9.93772 -7.64334 -5.66681 -5.66041 -5.65371 -1.11637 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5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.74103 1.22737 0.97745 1.00945 1.05800 0.90283 1.80286 1.79139 1.80171 0.21138 0.21306 0.21154 0.73910 0.59691 0.72511 0.84609 0.40830 0.78748 1.13243 0.85934 0.95136 0.90080 1.18365 1.05770 1.15852 0.36644 0.29185 0.33315 1.13277 0.85882 0.99177 0.93073 0.90899 1.18445 1.19141 0.22089 0.39491 0.38781 1.13276 0.85883 0.99116 0.92931 1.21018 1.13848 0.93759 0.38556 0.37269 0.25254 1.15924 0.83105 0.82706 0.68051 1.05150 0.95729 1.05225 0.25026 0.00340 0.22138 1.15967 0.83046 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0.85271 0.16766 0.14110 0.13354 0.51538 0.23916 0.50947 0.24594 0.51030 0.25425 0.49989 0.23942 0.51377 0.25353 0.51156 0.29205 0.51162 0.28023 0.51413 0.25405 0.50443 0.20654 0.51109 0.25875 0.50743 0.20330 0.50896 0.21618 0.51360 0.24363 0.50640 0.20388 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.051071 -0.235236 -0.202550 -0.209100 -0.033942 0.018615 -0.374907 -0.357473 -0.300179 -0.301711 -0.236773 -0.613158 0.557228 -0.575820 -0.369133 0.381822 -0.183390 -0.384262 0.245455 0.244587 0.235449 0.260691 0.232696 0.196394 0.208148 0.231816 0.289028 0.230155 0.289270 0.274861 0.242768 0.289724 0.00000 -9.02796238e-01 1.55016987e-01 -5.78612416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2947 0.3940 -1.4707 2.7539 -125.7456 -133.5822 -111.4060 14.5524 -12.0949 4.1800 -2.1677 -10.0043 12.1719 14.5524 -12.0949 4.1800 24.1174 -122.4287 -75.7295 46.8172 41.0005 -69.9136 3.8745 -11.8363 -26.9165 23.1713 -5868.6091 -2072.7195 -875.3545 412.7595 -576.0132 477.1351 271.8354 -498.7777 283.3525 -1513.2007 -1051.0739 -492.0388 116.8941 -250.3009 180.3828 0 -1197.7302827 4.434E-9 3.591E-5 -1.6116293,-7.4379156,9.0495449,10.8193395,-8.9922667,3.1077556 C01 [X(C12H14N2O3S1)] -0.9027962 0.155017 -0.5786124 @ 0.000011080 0.000000725 0.000003921 0.000014455 0.000021565 0.000017516 -0.000074897 0.000049943 0.000024075 0.000026303 0.000067184 -0.000062118 0.000034569 0.000048210 -0.000008084 0.000078239 -0.000167183 0.000071509 0.000009683 0.000009611 -0.000015103 0.000023926 -0.000002469 -0.000028988 -0.000014054 -0.000013835 0.000008862 -0.000024194 -0.000016141 0.000009581 -0.000018997 -0.000045068 -0.000004633 -0.000011711 0.000015583 0.000037620 -0.000007299 0.000021956 -0.000070879 0.000015215 -0.000046848 0.000051906 0.000016905 -0.000027410 0.000010043 -0.000083399 0.000137458 -0.000082975 -0.000023594 0.000014267 0.000002808 0.000047950 -0.000057654 0.000030986 0.000004313 -0.000013323 0.000001000 -0.000009562 -0.000007805 0.000013570 -0.000007906 -0.000017406 0.000014589 -0.000016049 -0.000000784 -0.000001800 0.000000681 -0.000005515 0.000011653 0.000003891 0.000009333 -0.000004720 0.000005201 0.000002744 -0.000002681 -0.000002804 -0.000002530 0.000000606 0.000002268 0.000011675 -0.000001596 0.000012002 0.000019605 -0.000011731 0.000003487 0.000003211 -0.000004477 -0.000004614 -0.000001488 -0.000008005 -0.000006708 -0.000002581 -0.000004615 -0.000004381 -0.000005031 0.000002163 252.20499999999987 AuxInfo=1/0/N:17,15,18,7,8,9,10,14,12,13,16,11,5,6,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,15.1,16.1,18.1/rA:32S1OO1O1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s2s7;s2s8;s1s5;s11;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000278289 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20499999999987 0 1 AuxInfo=1/0/N:17,15,18,7,8,9,10,14,12,13,16,11,5,6,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,15.1,16.1,18.1/rA:32S1OO1O1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s2s7;s2s8;s1s5;s11;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14404.inp" -scrdir="/scratch/" chk=000278289-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278289 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000287 0.000068 0.032092 0.011509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.619509e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.0714132267 216 500 216 70 70 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 32 32 32 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 0 252.20499999999987 AuxInfo=1/0/N:17,15,18,7,8,9,10,14,12,13,16,11,5,6,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,15.1,16.1,18.1/rA:32S1OO1O1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s2s7;s2s8;s1s5;s11;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.303503 0.000000 8.510969 9.000065 0.000000 7.822433 7.764081 2.280160 0.000000 2.736146 2.899858 7.391658 6.419012 0.000000 7.519424 7.960749 1.290686 1.292530 6.327456 0.000000 4.149199 2.485425 6.698285 5.531967 1.486282 5.614905 0.000000 3.128041 2.490635 8.612850 7.764772 1.486680 7.623719 2.461079 0.000000 5.065902 1.467558 7.874444 6.451079 2.483306 6.762760 1.545405 2.884938 0.000000 4.283843 1.474919 9.519080 8.403239 2.477741 8.467082 2.879318 1.539900 2.408253 0.000000 1.725433 4.197504 7.247046 6.341838 1.373381 6.170074 2.547859 2.505692 3.628507 3.594708 0.000000 2.803880 5.100633 6.188997 5.148590 2.491253 5.047959 2.965730 3.891735 4.133327 4.822708 1.534181 0.000000 3.744016 5.776368 4.819280 4.181492 3.224464 3.788415 3.361699 4.582774 4.784907 5.686306 2.565320 1.531767 0.000000 5.099251 6.208335 3.649875 2.769836 4.109313 2.491513 3.729832 5.512074 5.027629 6.429712 3.741618 2.557303 1.411979 0.000000 3.747117 6.458803 5.020163 5.009182 3.774726 4.276364 4.184440 4.858045 5.702558 6.197733 3.069968 2.565045 1.421389 2.439618 0.000000 6.138436 7.198129 2.382265 2.382797 5.196104 1.485036 4.752270 6.485388 6.090776 7.489238 4.901798 3.848945 2.438222 1.411992 2.791369 0.000000 5.093044 7.422061 4.187873 4.799226 4.950051 3.777338 5.125120 5.955196 6.663074 7.301765 4.427810 3.867505 2.464268 2.826638 1.412600 2.416869 0.000000 6.168155 7.772517 2.778503 3.652796 5.578640 2.495315 5.386218 6.705919 6.850678 7.903577 5.210855 4.391447 2.860071 2.472549 2.453188 1.410214 1.410729 0.000000 4.414782 3.432911 5.898560 4.550663 2.144344 4.737207 1.098461 3.422027 2.184503 3.875934 2.692215 2.489721 2.753594 2.843550 3.845542 3.962608 4.738764 4.805995 0.000000 4.703471 2.747947 6.402896 5.524201 2.114036 5.460185 1.108009 2.722483 2.176816 3.279995 3.212653 3.658643 3.641470 3.902992 4.204943 4.638568 4.905299 5.114024 1.783608 0.000000 3.800600 2.769644 8.424251 7.804826 2.115616 7.550696 2.732752 1.107686 3.301030 2.181293 3.173532 4.455009 4.810275 5.662375 4.881755 6.434904 5.777447 6.512334 3.737176 2.524384 0.000000 2.513215 3.451257 9.223059 8.461292 2.109127 8.246195 3.400782 1.103571 3.870630 2.197503 2.567095 4.094040 4.894544 6.012308 4.995264 6.998089 6.164751 7.093427 4.236507 3.721332 1.801490 0.000000 6.088678 2.060790 7.700225 6.202448 3.439822 6.633581 2.189336 3.864622 1.102229 3.336860 4.561740 4.847449 5.290904 5.253608 6.261734 6.188384 7.065608 7.048803 2.549899 2.488983 4.084932 4.901667 0.000000 4.983182 2.124318 8.306819 6.690393 2.779248 7.115058 2.188924 3.306844 1.111979 2.692217 3.631905 4.022878 4.955971 5.233433 6.008795 6.445426 7.092359 7.300570 2.513505 3.098533 3.996570 4.098678 1.807943 0.000000 4.155899 2.126696 9.931562 8.648565 2.774212 8.804119 3.301539 2.183705 2.689645 1.110754 3.597929 4.752695 5.860649 6.635816 6.497757 7.824340 7.716952 8.330520 4.114943 3.978557 3.099929 2.507012 3.678266 2.493916 0.000000 4.963219 2.063439 10.403560 9.383654 3.435906 9.402516 3.857902 2.186195 3.332463 1.101621 4.520040 5.838795 6.646578 7.422744 7.025108 8.414589 8.077620 8.735408 4.901770 4.060547 2.492633 2.589053 4.113253 3.676791 1.806538 0.000000 2.721177 5.990125 6.717578 5.737622 3.346623 5.613535 4.014975 4.612333 5.075710 5.546529 2.117066 1.102682 2.160856 3.195716 2.917042 4.406274 4.222241 4.848513 3.556095 4.738606 5.259757 4.586296 5.836316 4.813317 5.325674 6.531746 0.000000 3.621252 4.851569 6.230861 4.813392 2.747436 4.993391 2.790272 4.191958 3.677358 4.803123 2.195995 1.106835 2.174743 2.637882 3.470339 4.045828 4.638029 4.887693 2.084474 3.653872 4.833090 4.564804 4.277287 3.395082 4.628396 5.885334 1.772528 0.000000 5.549040 6.075342 3.954514 2.405650 4.314167 2.672431 3.703004 5.762338 4.747167 6.447179 4.060401 2.795524 2.196034 1.094772 3.447961 2.163368 3.920611 3.446940 2.650272 4.044469 6.025351 6.346932 4.853362 4.818231 6.552184 7.490423 3.437733 2.417581 0.000000 2.998513 6.479126 6.094798 6.079838 3.671193 5.372622 4.444495 4.537794 5.911444 5.974736 2.814860 2.752383 2.173876 3.428264 1.096290 3.887645 2.182202 3.446415 4.320047 4.519489 4.602485 4.445079 6.617633 6.179038 6.242881 6.719987 2.906988 3.816390 4.353704 0.000000 5.486605 8.108296 4.852177 5.773102 5.629384 4.662418 5.942913 6.454340 7.487430 7.885077 5.098848 4.738486 3.452206 3.921343 2.174617 3.413341 1.094752 2.171050 5.682871 5.636231 6.175226 6.551867 7.927835 7.963491 8.352377 8.567072 4.999287 5.602506 5.015339 2.509783 0.000000 7.191321 8.661723 2.438489 3.978969 6.587737 2.696207 6.328459 7.651529 7.767646 8.851270 6.276750 5.484000 3.952646 3.452783 3.456640 2.171070 2.198598 1.092971 5.766443 5.947101 7.363047 8.054142 7.882464 8.275068 9.334784 9.643146 5.920037 5.954531 4.329590 4.367870 2.535810 0.000000 C12H14N2O3S 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 0 252.20499999999987 AuxInfo=1/0/N:17,15,18,7,8,9,10,14,12,13,16,11,5,6,3,4,2,1/E:(4,5)(6,7)(15,16)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,15.1,16.1,18.1/rA:32S1OO1O1NNCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s2s7;s2s8;s1s5;s11;s12;s13;s13;s6s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6008332 0.2008185 0.1654215 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= 9870 NPrTT= 49874 LenC2= 8680 LenP2D= 28071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.94D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 208 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1197.37694162713 -1197.38817040837 -0.011228781242 -1195.33490923507 2.053261173305 -1197.40202427713 -2.067115042062 -1197.63091774105 -0.228893463915 -1197.40235401196 0.228563729081 -1197.61758310683 -0.215229094869 -1197.70129880089 -0.083715694054 -1197.72475748549 -0.023458684598 -1197.72959643691 -0.004838951429 -1197.73006503460 -0.000468597689 -1197.73008473753 -0.000019702929 -1197.73008812931 -0.000003391776 -1197.73033447333 -0.000246344020 -1197.73033436940 0.000000103933 -1197.73033430368 0.000000065717 -1197.73033432866 -0.000000024982 -1197.73033528154 -0.000000952875 -1197.73033531445 -0.000000032912 -1197.73033531695 -0.000000002499 -1197.73033531706 -0.000000000117 -1197.73033531708 -0.000000000019 -1197.73033532 22 1.192959555136e+03 -5.607804491579e+03 1.819043187899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753378. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 4.84D+02 1.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 3.27D+02 5.96D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 9.06D-01 9.46D-02. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 1.14D-03 3.26D-03. 75 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 1.98D-07 4.51D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 1.44D-11 4.90D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 5.64D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.234 24.230 185.209 -10.533 12.973 125.269 356.839 72.258 419.890 -52.416 52.253 269.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2255.800S 2018-03-25T15:32:39.000+02:00 -88.04141 -18.80748 -18.80720 -18.78466 -14.21795 -14.07143 -9.99850 -9.98470 -9.96978 -9.96572 -9.96443 -9.95627 -9.95074 -9.94607 -9.94565 -9.94177 -9.93904 -9.93771 -7.64333 -5.66680 -5.66040 -5.65370 -1.11637 -0.96135 -0.96095 -0.90509 -0.82785 -0.76640 -0.73934 -0.73482 -0.71719 -0.66287 -0.64932 -0.64634 -0.61490 -0.57888 -0.57233 -0.54227 -0.51662 -0.50588 -0.47543 -0.47196 -0.46327 -0.45844 -0.45182 -0.44749 -0.44352 -0.43391 -0.42290 -0.41685 -0.40946 -0.39551 -0.38874 -0.37732 -0.35676 -0.35466 -0.35071 -0.34523 -0.34225 -0.31595 -0.30849 -0.28243 -0.27638 -0.26595 -0.26364 -0.25711 -0.24533 -0.23301 -0.20325 -0.18263 -0.14554 -0.07996 -0.06825 -0.05747 0.02737 0.04522 0.05015 0.05721 0.06600 0.06756 0.08511 0.08857 0.09604 0.10108 0.10820 0.11623 0.12196 0.12886 0.12968 0.13215 0.14075 0.14788 0.15271 0.15789 0.16411 0.16905 0.17476 0.17983 0.18705 0.19323 0.19920 0.21287 0.21934 0.22780 0.23628 0.25307 0.25635 0.26155 0.26988 0.28070 0.28900 0.29642 0.30051 0.30564 0.31040 0.32577 0.33079 0.33413 0.34004 0.34259 0.35261 0.35844 0.36746 0.36926 0.37749 0.38236 0.38869 0.40837 0.41612 0.42281 0.43268 0.44727 0.46372 0.47431 0.48384 0.49768 0.50397 0.50710 0.52700 0.53418 0.54818 0.55624 0.57536 0.58477 0.59956 0.61687 0.62165 0.62902 0.64804 0.65437 0.66858 0.68186 0.68601 0.70748 0.72707 0.73295 0.76357 0.81008 0.83088 0.84737 0.85451 0.87744 0.89002 0.89251 0.90598 0.91704 0.93684 0.96559 0.97269 0.98528 0.98992 1.00940 1.03152 1.03475 1.04534 1.06170 1.08953 1.11276 1.12997 1.15082 1.16451 1.17330 1.18292 1.25552 1.27566 1.30260 1.36307 1.37117 1.39936 1.46193 1.47965 1.53662 1.67406 1.73638 5.15188 5.18491 5.20558 7.41716 22.25871 22.42987 22.47362 22.52179 22.52247 22.53478 22.57528 22.61452 22.62945 22.64518 22.66877 22.74549 31.33580 31.47097 41.44108 41.49535 41.54659 191.65437 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.051110 -0.235214 -0.202555 -0.209096 -0.033871 0.018617 -0.374958 -0.357456 -0.300190 -0.301732 -0.236899 -0.613067 0.557210 -0.575908 -0.369012 0.381943 -0.183415 -0.384348 0.245443 0.244601 0.235462 0.260669 0.232695 0.196423 0.208172 0.231833 0.289007 0.230123 0.289292 0.274816 0.242765 0.289758 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 S O O O N N C C C C C C C C C C C C -0.051110 -0.235214 -0.202555 -0.209096 -0.033871 0.018617 0.115087 0.138675 0.128928 0.138273 -0.236899 -0.093937 0.557210 -0.286616 -0.094196 0.381943 0.059350 -0.094590 0.00000 1.01589012e+00 8.74169141e-02 3.66609418e-01 2.07234156e+02 2.42301718e+01 1.85208841e+02 -1.05326374e+01 1.29733990e+01 1.25269216e+02 -8.0251 -0.0014 0.0016 0.0017 6.6456 11.2494 15.7938 29.6409 51.6328 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6985 29.3139 51.4795 57.7149 59.5339 101.5680 148.4853 162.3214 174.9416 203.6112 278.3023 292.5729 300.5174 369.0775 385.2561 396.8477 416.9697 422.8939 456.8787 462.9432 488.1661 504.9747 521.7875 586.6304 616.2300 655.4646 671.0120 701.6136 723.7815 760.3733 794.7555 823.7854 824.8316 829.6184 880.3846 901.8360 916.1431 958.0313 964.2414 989.1626 1007.7045 1009.6241 1023.3868 1045.2632 1069.6515 1085.3996 1088.5783 1098.4762 1109.6149 1157.6986 1177.8392 1188.4476 1198.9882 1202.8286 1222.7843 1251.8850 1259.4185 1275.7533 1290.0452 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