Gaussian 09 GINC-KIMIK2064 CBGUSER 000189352 EM64L-G09RevD.01 17-Oct-2017 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 231.61619999999988 0 1 AuxInfo=1/0/N:6,7,8,13,14,15,16,12,5,10,11,17,9,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:34ClNN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6555.inp" -scrdir="/scratch/" chk=000189352.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 000189352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 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 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 (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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 5 9 10 10 12 5 6 7 8 18 19 20 21 22 23 24 25 26 27 28 11 12 29 13 14 30 15 31 16 32 17 33 17 34 1.7259 1.4705 1.4076 1.4054 1.3557 1.3888 1.5662 1.5366 1.5337 1.5406 1.1148 1.1154 1.0944 1.0968 1.0962 1.0979 1.0951 1.1012 1.0948 1.0966 1.095 1.4596 1.4063 1.0789 1.4075 1.4047 1.0757 1.3958 1.0912 1.3961 1.098 1.3973 1.0902 1.3967 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 9 10 5 5 5 6 6 7 2 2 2 4 4 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 2 2 11 2 2 3 9 9 13 3 3 9 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 12 6 7 8 7 8 8 4 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 12 12 3 29 29 13 14 14 9 30 30 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 126.7676 126.3273 106.9039 106.493 110.1302 110.9334 106.7918 109.8353 109.3053 109.7873 114.2058 108.7309 108.8723 109.3144 109.4872 105.8983 112.1548 111.0427 111.9435 107.0228 107.8403 106.5363 111.7733 111.4888 111.8463 107.0163 106.9398 107.4948 112.0837 110.9797 112.0382 106.8552 107.7787 106.8098 125.6253 105.7942 128.5526 110.5872 123.6628 125.7492 118.9046 121.299 119.7817 110.221 121.737 128.04 120.2829 119.7217 119.9953 120.4116 119.7099 119.8759 118.7614 120.6498 120.5887 118.702 120.7133 120.5836 118.9793 118.9618 122.0589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 9 9 9 10 10 10 5 5 10 10 5 5 9 9 12 12 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 12 12 2 2 11 11 9 9 14 14 9 9 13 13 11 11 31 31 11 11 32 32 13 13 33 33 14 14 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 18 19 4 18 19 11 12 11 12 3 29 3 29 2 29 9 30 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 14 13 14 3 30 3 30 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 1 16 1 16 1 15 1 15 -112.7869 124.8457 9.9105 67.6698 -54.6975 -169.6328 -1.4044 -179.6163 178.211 -0.0009 179.7725 0.0678 0.155 -179.5497 -0.2442 179.453 0.2438 179.7766 -76.606 45.442 161.032 45.2071 167.2551 -77.155 164.8128 -73.1392 42.4508 -56.5829 -176.2738 64.794 -179.0454 61.2636 -57.6685 60.445 -59.2459 -178.1781 -68.1096 172.1602 51.7688 53.8757 -65.8544 173.7541 174.0932 54.363 -66.0284 58.1083 177.4953 -63.2057 -61.0096 58.3774 177.6764 178.4516 -62.1615 57.1375 -123.5766 57.8258 54.2231 -124.3745 -0.1494 -179.6448 -178.2908 2.2138 -178.9774 1.0669 -0.358 179.6863 178.9992 -0.4084 0.4136 -178.9939 0.0434 179.9935 179.999 -0.0509 -0.1522 -179.7799 179.2544 -0.3733 -179.8176 0.2248 0.2322 -179.7254 179.8717 -0.1707 -0.5 179.4575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 49235 LenC2= 8936 LenP2D= 29394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.85D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00238 0.00314 0.00319 0.00752 0.01084 0.01290 0.01804 0.01818 0.01859 0.01982 0.02039 0.02064 0.02110 0.02122 0.02124 0.02132 0.02135 0.02142 0.02219 0.04179 0.04624 0.04692 0.05230 0.05335 0.05346 0.05357 0.05490 0.05591 0.05611 0.05765 0.06759 0.10150 0.13286 0.14886 0.15163 0.15708 0.15896 0.15916 0.15990 0.15996 0.15998 0.15999 0.16000 0.16002 0.16017 0.16028 0.16055 0.16128 0.16218 0.16277 0.21867 0.22097 0.23488 0.23754 0.24154 0.24256 0.24350 0.25005 0.25990 0.27546 0.28470 0.29090 0.29249 0.30050 0.32114 0.32270 0.32723 0.33744 0.33931 0.34034 0.34057 0.34220 0.34237 0.34269 0.34295 0.34453 0.34678 0.34789 0.34844 0.36016 0.36259 0.36683 0.37546 0.37821 0.40254 0.41451 0.41742 0.44355 0.45102 0.45472 0.46125 0.46888 0.47966 0.50742 0.51975 RFO step: Lambda=-4.25360780D-08. 1 2 0.00088470 0.00000041 0.00000052 0.00000045 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.44772 2.79945 2.68411 2.63802 2.54707 2.64086 2.95988 2.93368 2.92788 2.93665 2.09368 2.08570 2.09180 2.08924 2.08626 2.08905 2.08909 2.09049 2.09116 2.08839 2.09108 2.78539 2.65508 2.05168 2.69340 2.68891 2.05614 2.66509 2.06903 2.66693 2.06459 2.66148 2.06688 2.65992 2.06708 2.22907 2.18338 1.85663 1.83081 1.95020 1.94734 1.84975 1.90256 1.89894 1.91387 2.04044 1.88439 1.87287 1.88754 1.90202 1.86988 1.94694 1.91529 1.95087 1.87880 1.89531 1.87378 1.94383 1.92099 1.94531 1.88096 1.89929 1.87087 1.94440 1.92412 1.94518 1.87997 1.88642 1.88128 2.21686 1.83174 2.23289 1.96233 2.14200 2.17832 2.06673 2.15794 2.05776 1.94290 2.11715 2.22246 2.11972 2.07960 2.08376 2.11791 2.09163 2.07267 2.07362 2.10623 2.10324 2.07595 2.10495 2.10212 2.08112 2.08077 2.12129 -2.10557 2.04612 0.03582 1.24061 -0.89089 -2.90120 0.09363 -2.98910 3.06110 -0.02163 3.00018 -0.10762 0.02688 -3.08092 -0.01993 3.08704 0.00522 3.11020 -1.10531 1.02456 3.05163 1.02966 -3.12366 -1.09659 3.11199 -1.04133 0.98575 -0.87730 -2.95789 1.24849 -3.03771 1.16489 -0.91193 1.15901 -0.92158 -2.99839 -0.93782 -3.02286 1.18695 1.22428 -0.86075 -2.93413 -2.98172 1.21643 -0.85695 1.08675 -3.11022 -1.02185 -1.01283 1.07339 -3.12142 -3.09224 -1.00601 1.08235 -2.36198 0.82233 0.70748 -2.39139 0.01057 -3.09169 -3.07143 0.10950 -3.10191 0.05582 -0.00055 -3.12602 3.11137 0.01786 0.01229 -3.08122 -0.01147 -3.13901 3.11395 -0.01358 -0.01164 -3.13344 3.08238 -0.03943 -3.13207 0.01229 -0.00451 3.13985 -3.13975 -0.00093 -0.01792 3.12090 -0.00005 0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00006 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00004 0.00001 0.00003 0.00004 -0.00008 0.00000 -0.00004 0.00001 0.00004 0.00007 0.00004 0.00003 -0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00001 -0.00005 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00036 0.00037 0.00037 -0.00028 -0.00027 -0.00027 -0.00065 -0.00040 -0.00011 0.00014 0.00034 0.00040 -0.00019 -0.00013 0.00014 0.00008 -0.00005 -0.00007 -0.00103 -0.00099 -0.00104 -0.00107 -0.00103 -0.00107 -0.00101 -0.00097 -0.00102 -0.00015 -0.00014 -0.00014 -0.00011 -0.00010 -0.00010 -0.00022 -0.00021 -0.00021 -0.00025 -0.00026 -0.00027 -0.00034 -0.00034 -0.00036 -0.00025 -0.00025 -0.00027 -0.00008 -0.00008 -0.00008 0.00001 0.00002 0.00002 -0.00007 -0.00006 -0.00006 0.00063 0.00056 0.00032 0.00025 -0.00006 -0.00003 0.00019 0.00022 -0.00008 -0.00010 -0.00001 -0.00003 0.00009 0.00007 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00003 0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00018 0.00005 -0.00009 0.00009 -0.00003 -0.00003 0.00000 -0.00004 -0.00009 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00016 -0.00015 -0.00005 -0.00004 0.00008 -0.00003 0.00001 -0.00006 0.00006 -0.00006 0.00007 -0.00003 -0.00009 0.00005 0.00001 -0.00002 0.00004 0.00004 -0.00004 -0.00004 -0.00006 0.00005 -0.00005 0.00009 0.00009 -0.00001 -0.00007 -0.00004 -0.00003 0.00001 0.00006 -0.00002 -0.00003 0.00002 0.00007 0.00002 -0.00010 0.00004 -0.00004 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00006 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00027 0.00018 0.00027 0.00053 0.00044 0.00052 -0.00026 -0.00017 -0.00049 -0.00040 0.00004 -0.00042 0.00022 -0.00023 0.00006 0.00052 -0.00033 -0.00021 0.00010 0.00015 0.00016 0.00006 0.00011 0.00012 -0.00002 0.00003 0.00004 -0.00073 -0.00074 -0.00081 -0.00070 -0.00071 -0.00078 -0.00064 -0.00065 -0.00071 0.00051 0.00051 0.00044 0.00055 0.00054 0.00048 0.00056 0.00055 0.00049 0.00077 0.00073 0.00080 0.00064 0.00060 0.00066 0.00070 0.00066 0.00073 -0.00033 -0.00023 -0.00044 -0.00033 0.00046 0.00033 0.00054 0.00042 0.00000 0.00002 -0.00010 -0.00008 -0.00005 -0.00003 0.00005 0.00008 0.00009 0.00002 0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00013 -0.00003 -0.00006 0.00004 0.00008 -0.00002 0.00009 -0.00001 -0.00017 0.00003 -0.00005 0.00008 -0.00003 -0.00002 0.00000 -0.00002 -0.00007 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00002 0.00006 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00020 -0.00013 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00010 0.00001 0.00012 0.00000 -0.00011 0.00000 0.00001 -0.00003 0.00005 0.00003 -0.00001 -0.00004 -0.00007 0.00004 -0.00002 0.00008 0.00013 -0.00002 -0.00013 -0.00004 -0.00001 0.00001 0.00005 -0.00003 -0.00004 0.00002 0.00010 0.00000 -0.00012 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00002 -0.00002 0.00005 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00063 0.00055 0.00064 0.00025 0.00017 0.00025 -0.00091 -0.00057 -0.00060 -0.00026 0.00038 -0.00002 0.00004 -0.00036 0.00020 0.00061 -0.00037 -0.00028 -0.00093 -0.00084 -0.00088 -0.00100 -0.00092 -0.00095 -0.00103 -0.00095 -0.00098 -0.00088 -0.00088 -0.00094 -0.00081 -0.00081 -0.00087 -0.00085 -0.00086 -0.00092 0.00026 0.00025 0.00017 0.00021 0.00020 0.00012 0.00031 0.00030 0.00022 0.00069 0.00065 0.00072 0.00065 0.00062 0.00068 0.00064 0.00060 0.00066 0.00030 0.00033 -0.00012 -0.00009 0.00040 0.00030 0.00074 0.00064 -0.00008 -0.00008 -0.00011 -0.00011 0.00004 0.00004 0.00007 0.00007 0.00008 0.00002 0.00008 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00008 0.00000 -0.00003 0.00005 0.00005 -0.00003 0.00007 -0.00001 3.44754 2.79948 2.68406 2.63810 2.54704 2.64084 2.95988 2.93365 2.92782 2.93661 2.09369 2.08572 2.09181 2.08923 2.08625 2.08906 2.08909 2.09046 2.09118 2.08837 2.09106 2.78545 2.65511 2.05168 2.69341 2.68889 2.05613 2.66510 2.06903 2.66697 2.06459 2.66150 2.06687 2.65993 2.06706 2.22927 2.18325 1.85662 1.83081 1.95020 1.94731 1.84971 1.90252 1.89904 1.91388 2.04055 1.88440 1.87276 1.88754 1.90203 1.86984 1.94699 1.91532 1.95086 1.87876 1.89523 1.87382 1.94380 1.92107 1.94544 1.88094 1.89916 1.87083 1.94440 1.92412 1.94523 1.87994 1.88637 1.88130 2.21696 1.83174 2.23277 1.96233 2.14199 2.17834 2.06671 2.15795 2.05777 1.94292 2.11709 2.22251 2.11969 2.07958 2.08380 2.11793 2.09159 2.07269 2.07365 2.10623 2.10322 2.07592 2.10495 2.10214 2.08110 2.08079 2.12129 -2.10493 2.04667 0.03646 1.24085 -0.89073 -2.90094 0.09272 -2.98967 3.06050 -0.02189 3.00056 -0.10764 0.02692 -3.08128 -0.01973 3.08764 0.00484 3.10992 -1.10624 1.02371 3.05075 1.02865 -3.12458 -1.09754 3.11096 -1.04227 0.98477 -0.87817 -2.95877 1.24754 -3.03852 1.16407 -0.91280 1.15815 -0.92244 -2.99931 -0.93757 -3.02261 1.18712 1.22449 -0.86055 -2.93401 -2.98141 1.21673 -0.85673 1.08744 -3.10956 -1.02113 -1.01217 1.07401 -3.12074 -3.09160 -1.00541 1.08302 -2.36169 0.82265 0.70737 -2.39148 0.01097 -3.09139 -3.07070 0.11014 -3.10199 0.05573 -0.00066 -3.12613 3.11141 0.01790 0.01236 -3.08115 -0.01139 -3.13898 3.11403 -0.01356 -0.01164 -3.13347 3.08238 -0.03945 -3.13216 0.01229 -0.00454 3.13990 -3.13971 -0.00097 -0.01785 3.12089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.003811 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.586742e-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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 5 9 10 10 12 5 6 7 8 18 19 20 21 22 23 24 25 26 27 28 11 12 29 13 14 30 15 31 16 32 17 33 17 34 1.8245 1.4814 1.4204 1.396 1.3479 1.3975 1.5663 1.5524 1.5494 1.554 1.1079 1.1037 1.1069 1.1056 1.104 1.1055 1.1055 1.1062 1.1066 1.1051 1.1066 1.474 1.405 1.0857 1.4253 1.4229 1.0881 1.4103 1.0949 1.4113 1.0925 1.4084 1.0937 1.4076 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 5 9 10 5 5 5 6 6 7 2 2 2 4 4 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 2 2 11 2 2 3 9 9 13 3 3 9 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 10 10 12 6 7 8 7 8 8 4 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 12 12 3 29 29 13 14 14 9 30 30 15 31 31 16 32 32 17 33 33 17 34 34 15 16 16 127.7163 125.0987 106.3773 104.8976 111.738 111.5742 105.9826 109.0085 108.801 109.6567 116.9085 107.9678 107.3074 108.1479 108.9778 107.136 111.5512 109.7383 111.7766 107.6473 108.5931 107.3596 111.3731 110.0645 111.458 107.7711 108.8212 107.1929 111.4062 110.2437 111.4506 107.7142 108.0837 107.7893 127.0165 104.951 127.9354 112.4331 122.7275 124.8084 118.4147 123.641 117.901 111.3201 121.3036 127.3378 121.4508 119.1523 119.3905 121.3471 119.8416 118.7553 118.8098 120.6783 120.5069 118.9433 120.6045 120.4424 119.2395 119.2195 121.5409 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 9 10 10 10 5 5 10 10 5 5 9 9 12 12 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 2 2 12 12 2 2 11 11 9 9 14 14 9 9 13 13 11 11 31 31 11 11 32 32 13 13 33 33 14 14 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 18 19 4 18 19 11 12 11 12 3 29 3 29 2 29 9 30 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 14 13 14 3 30 3 30 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 1 16 1 16 1 15 1 -120.6401 117.2339 2.0522 71.0815 -51.0445 -166.2262 5.3646 -171.2629 175.3881 -1.2394 171.8976 -6.1662 1.5403 -176.5235 -1.1418 176.8743 0.2988 178.2016 -63.3296 58.7027 174.8454 58.995 -178.9727 -62.83 178.3041 -59.6635 56.4791 -50.2654 -169.4744 71.5331 -174.048 66.743 -52.2495 66.4061 -52.8029 -171.7954 -53.7333 -173.1972 68.007 70.1463 -49.3175 -168.1133 -170.8401 69.6961 -49.0997 62.2661 -178.2022 -58.5476 -58.0308 61.5009 -178.8444 -177.1721 -57.6404 62.0142 -135.3317 47.1158 40.5358 -137.0167 0.6056 -177.1405 -175.9802 6.2737 -177.7261 3.198 -0.0316 -179.1075 178.2683 1.0232 0.7041 -176.541 -0.6573 -179.8518 178.4164 -0.7781 -0.6669 -179.5331 176.6073 -2.2589 -179.4546 0.7043 -0.2587 179.9002 -179.8947 -0.0535 -1.0266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.61619999999988 AuxInfo=1/0/N:6,7,8,13,14,15,16,12,5,10,11,17,9,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:34ClNN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.896261 0.000000 8.175231 2.270013 0.000000 7.643499 2.550316 4.457793 0.000000 6.870045 1.470546 3.688054 1.566190 0.000000 9.128409 3.203612 4.572775 1.536645 2.543771 0.000000 7.351756 2.919979 4.454096 1.533702 2.553748 2.512548 0.000000 7.627908 3.824507 5.913894 1.540625 2.494120 2.510006 2.515067 0.000000 5.963075 1.407593 2.292710 3.645987 2.573289 4.512549 3.581511 4.790888 0.000000 8.151695 1.405407 1.355680 3.281484 2.566380 3.302687 3.602084 4.724275 2.259845 0.000000 4.503827 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1.01507 -1.70900 0.28428 -0.13401 0.48525 0.30900 -0.17686 -0.08670 -0.63596 -0.39536 0.06467 0.58000 0.17262 0.08776 1.95198 1.58842 -0.28954 1.64793 -1.36038 -1.83390 0.86453 1.68006 -1.07618 0.19124 -1.26154 -0.00170 -0.02569 -0.10787 -0.23991 -0.06058 0.00131 0.03714 0.05988 0.15858 0.01698 -0.00657 0.01735 -0.01904 0.01091 -0.01025 0.02756 -0.01558 0.10886 -0.02447 0.01292 -0.04899 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74381 1.22405 0.97429 1.01004 1.08674 0.92485 1.78427 1.80207 1.80270 0.22819 0.22726 0.22732 0.69527 0.91615 0.92305 0.54565 0.93741 0.95631 1.15925 0.83096 0.83200 0.72106 0.98700 0.98815 1.09708 0.06977 0.11319 0.37900 1.15983 0.83031 0.88995 0.76110 1.00931 1.03108 0.86088 0.10754 0.16395 0.27491 1.17438 0.81409 0.73144 0.44072 0.86023 0.85388 0.85365 -0.01931 -0.01181 -0.02181 1.17433 0.81415 0.72836 0.69471 0.95596 0.75822 0.91686 0.19966 0.04441 0.17556 1.17423 0.81424 0.72527 0.69842 0.86988 0.92975 0.92346 0.13073 0.23778 0.22937 1.17421 0.81420 0.72298 0.71727 0.91719 0.93176 0.87433 0.20293 0.22255 0.14376 1.17423 0.81424 0.72533 0.70101 0.91884 0.87574 0.92541 0.22306 0.14768 0.22679 1.17428 0.81403 0.75519 0.33947 0.87568 0.87289 0.86086 -0.12153 -0.05059 0.22346 1.17437 0.81428 0.77497 0.42145 0.88380 0.84246 0.85797 0.11925 0.12234 0.23329 1.17429 0.81388 0.75426 0.40975 0.91183 0.87375 0.84854 -0.11788 -0.03139 -0.00573 1.17433 0.81416 0.75638 0.52820 0.84120 0.93945 0.83915 0.11179 0.20622 0.24963 1.17438 0.81396 0.75467 0.55273 0.91921 0.86696 0.83499 0.05970 0.21581 0.21177 1.17436 0.81388 0.75466 0.52206 0.93379 0.85919 0.83389 0.07325 0.16581 0.17922 1.17435 0.81405 0.75258 0.51051 0.94021 0.85478 0.83701 0.08383 0.09879 0.14679 1.17434 0.81405 0.75103 0.51363 0.92016 0.87013 0.84450 -0.00466 0.18751 0.17251 1.17438 0.81398 0.75508 0.60701 0.80109 0.90415 0.89177 -0.05771 0.11300 0.14532 0.51063 0.25906 0.50857 0.24813 0.51544 0.26968 0.51368 0.26141 0.51661 0.25365 0.51228 0.24202 0.51404 0.26713 0.52193 0.27641 0.51531 0.26501 0.51353 0.26327 0.51533 0.26441 0.51685 0.21935 0.51992 0.20745 0.51520 0.22306 0.51795 0.26954 0.51358 0.22852 0.51428 0.22849 0.0775 -3.9290 -0.5838 3.9729 -118.6180 -111.1848 -107.1718 -14.9583 0.4792 -2.4752 -6.2931 1.1401 5.1530 -14.9583 0.4792 -2.4752 133.8925 -1.8812 2.5072 -2.6270 -24.1008 -11.1131 31.1327 -0.1577 3.2161 13.9190 -5433.2099 -1912.8434 -451.9471 201.9470 123.7883 199.5845 100.5620 97.6210 103.6685 -1243.6662 -924.9037 -376.3138 -2.1093 63.2364 92.0878 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 0 231.61619999999988 AuxInfo=1/0/N:6,7,8,13,14,15,16,12,5,10,11,17,9,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:34ClNN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.114566 0.000000 8.337742 2.280678 0.000000 8.022412 2.597704 4.568642 0.000000 7.165296 1.481406 3.693280 1.566300 0.000000 9.457898 3.165456 4.516844 1.552435 2.581567 0.000000 7.598983 3.120309 4.909831 1.549369 2.576534 2.525361 0.000000 8.284444 3.875880 5.976416 1.554006 2.491713 2.525866 2.536794 0.000000 6.129552 1.420372 2.314034 3.764496 2.605083 4.506298 3.877679 4.967290 0.000000 8.330135 1.395980 1.347850 3.343428 2.553720 3.249691 3.944846 4.713269 2.254855 0.000000 4.657220 2.590539 3.743509 4.351776 3.215903 5.442410 4.245034 5.271266 1.473966 3.690356 0.000000 7.041024 2.240806 1.397484 4.746692 3.686702 5.123012 4.857347 6.087150 1.405005 2.176736 2.587067 0.000000 4.107497 3.731464 4.418915 5.682942 4.402385 6.745772 5.662979 6.501265 2.490658 4.640741 1.425288 3.127919 0.000000 4.108653 3.252532 4.817692 4.143204 3.390072 5.464859 3.706405 4.845291 2.553630 4.529570 1.422909 3.784672 2.440114 0.000000 2.796866 4.976350 5.816270 6.607414 5.420212 7.825081 6.457274 7.230499 3.799882 5.996264 2.473457 4.500636 1.410303 2.827502 0.000000 2.795906 4.623187 6.128189 5.326648 4.623938 6.740752 4.818844 5.768248 3.841579 5.909166 2.470973 4.984935 2.824606 1.411277 2.457409 0.000000 1.824453 5.315631 6.526915 6.435615 5.489038 7.801548 6.084926 6.891569 4.305270 6.509839 2.832775 5.253599 2.426296 2.428093 1.408396 1.407569 0.000000 7.797240 2.105871 3.987713 2.182160 1.107929 2.791504 3.517614 2.687688 3.271745 2.792260 3.946154 4.181523 4.928996 4.288199 5.964974 5.436345 6.159203 0.000000 6.189490 2.094176 4.344511 2.189941 1.103707 3.523882 2.831372 2.671365 2.679866 3.402559 2.739564 3.992342 3.860592 2.661361 4.670874 3.725654 4.592678 1.779400 0.000000 9.916183 3.402811 4.609992 2.213106 2.776509 1.106935 3.503669 2.839483 4.820337 3.298224 5.829304 5.357809 7.017607 6.023701 8.145281 7.295672 8.244885 2.532738 3.778229 0.000000 10.152618 4.214091 5.533106 2.188984 3.529356 1.105577 2.816393 2.699004 5.505701 4.309763 6.354614 6.140450 7.701060 6.204389 8.713277 7.410659 8.565604 3.745504 4.346117 1.785949 0.000000 9.587818 2.991677 3.851743 2.213715 2.947067 1.103999 2.728076 3.502317 4.225971 2.743107 5.334343 4.586890 6.629780 5.496754 7.794731 6.848798 7.867966 3.303274 3.943878 1.795386 1.780299 0.000000 7.499735 2.764410 4.184449 2.207043 2.792685 2.868630 1.105476 3.507376 3.311955 3.438451 3.832733 4.097196 5.248000 3.487409 6.139670 4.713777 5.899318 3.812753 3.138139 3.843404 3.328607 2.634351 0.000000 8.496144 4.099323 5.705248 2.190419 3.532210 2.677929 1.105499 2.859126 4.915447 4.728048 5.322541 5.787389 6.743196 4.717790 7.507654 5.742770 7.060391 4.349552 3.859626 3.742140 2.521641 2.891877 1.786117 0.000000 6.760432 3.568264 5.521752 2.208690 2.908477 3.495996 1.106238 2.713515 4.051260 4.641166 4.019143 5.208421 5.379445 3.150886 5.957279 4.040497 5.382572 3.886423 2.723988 4.377088 3.759801 3.801397 1.798584 1.780132 0.000000 8.847145 4.169311 6.167795 2.212408 2.755532 2.767791 3.512679 1.106592 5.357168 4.856191 5.757046 6.404573 6.877335 5.525213 7.656151 6.451228 7.447278 2.481149 3.042474 2.630600 3.003925 3.823476 4.379697 3.846122 3.767494 0.000000 9.021314 4.751296 6.747430 2.196524 3.474081 2.778182 2.761201 1.105129 5.850979 5.482623 6.164963 6.923794 7.449687 5.611377 8.142328 6.483417 7.697798 3.717014 3.692715 3.226457 2.489675 3.756782 3.817278 2.639065 2.976435 1.786072 0.000000 7.432312 4.128122 6.368713 2.212939 2.724238 3.506220 2.815846 1.106554 4.975794 5.200140 4.963270 6.241634 6.110816 4.343805 6.652481 5.055809 6.173600 3.030251 2.431082 3.846244 3.740788 4.381224 3.787517 3.287241 2.539724 1.791422 1.786896 0.000000 9.278062 2.183194 2.160122 3.324600 2.852687 2.767125 4.161989 4.602116 3.294972 1.085703 4.684550 3.230656 5.661743 5.412983 7.001620 6.798955 7.469731 2.822831 3.876652 2.582666 3.780540 2.268268 3.815333 4.771514 5.005903 4.594015 5.275857 5.283862 0.000000 6.983139 3.303707 2.171845 5.777422 4.720446 6.175542 5.748926 7.111172 2.238819 3.211635 2.987950 1.088061 3.131157 4.218377 4.396172 5.236038 5.289112 5.225365 4.910224 6.434259 7.170016 5.584193 4.913540 6.664115 6.018877 7.459434 7.940694 7.199130 4.225742 0.000000 4.965358 3.913858 4.107984 6.169854 4.779458 7.056493 6.308757 7.067565 2.682415 4.544235 2.179584 2.878405 1.094885 3.433381 2.168711 3.919349 3.418227 5.143647 4.418896 7.206480 8.079062 6.863859 5.826010 7.390917 6.174059 7.325336 8.057362 6.789400 5.554144 2.710381 0.000000 4.956198 3.093119 4.846746 3.387932 3.025732 4.725375 2.703866 4.124943 2.797177 4.362391 2.182986 4.042743 3.435567 1.092534 3.918872 2.160746 3.412365 4.055128 2.438579 5.419518 5.349810 4.785937 2.565912 3.665561 2.098888 4.946374 4.763548 3.702328 5.122210 4.629085 4.344443 0.000000 2.927794 5.879981 6.502896 7.629616 6.372317 8.814052 7.537346 8.228721 4.671522 6.802079 3.464941 5.185457 2.181574 3.921234 1.093746 3.446397 2.178034 6.822304 5.640311 9.071992 9.732272 8.769585 7.202942 8.594046 7.047239 8.589278 9.167836 7.638956 7.810149 4.925600 2.505744 5.012508 0.000000 2.925449 5.349360 6.990233 5.590664 5.152187 7.059043 4.915194 5.850232 4.731757 6.667868 3.462171 5.914871 3.918379 2.181756 3.446110 1.093850 2.176688 6.000660 4.226649 7.694882 7.592769 7.241800 4.949402 5.702140 3.974466 6.624345 6.423832 5.042199 7.490005 6.205536 5.013155 2.494085 4.346203 0.000000 0.6976662 0.2193243 0.1765719 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= 205 205 205 206 206 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 49235 LenC2= 8861 LenP2D= 28993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1111.93040283934 -1112.00247148971 -0.072068650379 -1112.20417843688 -0.201706947161 -1112.19230859941 0.011869837463 -1112.25915257660 -0.066843977188 -1112.26059571942 -0.001443142822 -1112.26081208239 -0.000216362962 -1112.26088541163 -0.000073329242 -1112.26088773152 -0.000002319889 -1112.26091046440 -0.000022732884 -1112.26091067593 -0.000000211533 -1112.26091063721 0.000000038728 -1112.26091087307 -0.000000235863 -1112.26091088332 -0.000000010247 -1112.26091088463 -0.000000001314 -1112.26091088470 -0.000000000067 -1112.26091088472 -0.000000000019 -1112.26091088 17 1.108276095553e+03 -5.162037307737e+03 1.664186980186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04778220e-02 -1.54579873e+00 -2.29683603e-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 33 34 17 7 7 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 1 1 1 1 1 -0.044719361 -0.010066431 0.003825701 0.005976421 0.002439907 0.000470316 0.013340292 -0.001554562 -0.002795122 -0.003295822 -0.000391023 -0.005611211 -0.003677826 -0.004601604 -0.005976482 0.004568129 0.000075969 0.003193169 -0.000906660 0.003573732 0.004802846 0.000828162 -0.002586004 0.001187204 0.006599899 0.008005905 0.000437454 -0.017615891 0.009565770 0.004866105 0.010310939 0.001322469 -0.002653096 0.002659293 -0.013559338 -0.006291492 0.000472758 0.006106784 -0.003130575 0.002584075 -0.007958774 0.005437214 -0.003122827 0.005789072 -0.003788151 0.001079672 -0.005635623 0.004557966 0.020710953 0.004850191 -0.002100690 -0.000240065 0.000371354 0.004394025 0.006349005 0.004170502 0.002408979 0.000328148 -0.002119738 -0.007918420 0.001454948 -0.004376986 0.004275774 0.001716446 0.003791298 0.001885644 0.001799448 0.004692205 0.000060583 0.002719091 -0.005877981 0.002660591 0.003236391 -0.004744742 0.001609361 0.001208764 -0.000958068 -0.007876694 0.003827959 -0.003060972 0.003987166 -0.007616583 0.001105580 0.001048154 0.003425890 -0.000456796 -0.002797501 -0.003741988 0.006955466 0.003137492 0.001344124 0.001090818 -0.001643970 -0.007557709 0.005224632 -0.002295197 -0.002361962 0.000766266 -0.001137134 -0.001684113 -0.001949275 0.001769992 0.044719361 0.006873686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.27407677570 -1112.27409421412 -0.000017438420 -1112.27409421038 0.000000003738 -1112.27409424146 -0.000000031087 -1112.27409424667 -0.000000005202 -1112.27409424790 -0.000000001238 -1112.27409424793 -0.000000000028 -1112.27409424793 0.000000000006 -1112.27409425 8 1.107646968143e+03 -5.114297366895e+03 1.640670866353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 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 -100.707133 -14.062989 -13.986122 -9.974243 -9.951808 -9.947947 -9.943992 -9.939623 -9.936079 -9.929283 -9.928358 -9.926245 -9.925128 -9.913950 -9.899163 -9.896398 -9.896131 -9.186146 -7.011877 -6.998214 -6.997838 -0.936629 -0.819096 -0.815156 -0.772896 -0.754926 -0.709938 -0.698399 -0.658560 -0.646161 -0.631577 -0.629323 -0.574836 -0.564938 -0.538413 -0.523668 -0.509444 -0.476987 -0.453890 -0.439776 -0.430385 -0.425807 -0.416135 -0.404523 -0.397180 -0.393726 -0.386846 -0.381022 -0.367291 -0.362784 -0.355904 -0.348582 -0.339511 -0.335741 -0.333159 -0.326053 -0.308010 -0.301821 -0.299500 -0.296112 -0.272878 -0.247499 -0.246062 -0.233737 -0.212630 -0.195914 -0.065464 -0.058676 -0.019411 -0.014837 0.020142 0.054550 0.071605 0.081771 0.085645 0.091108 0.099121 0.109263 0.117579 0.118579 0.123895 0.126979 0.132586 0.138971 0.140096 0.144349 0.153663 0.157399 0.160009 0.165192 0.169983 0.172798 0.190107 0.199936 0.203654 0.208613 0.212252 0.222547 0.234658 0.241507 0.258447 0.268327 0.270386 0.275965 0.279387 0.286305 0.290217 0.297201 0.305902 0.319984 0.322172 0.333471 0.337530 0.341801 0.348082 0.353016 0.355526 0.363656 0.370750 0.376097 0.380930 0.385639 0.394772 0.400012 0.406823 0.409026 0.418584 0.421606 0.432152 0.441761 0.457751 0.463343 0.480736 0.485095 0.489232 0.495339 0.496393 0.518082 0.525195 0.552154 0.564291 0.572366 0.600268 0.604835 0.623171 0.627731 0.653331 0.660688 0.684668 0.704576 0.706989 0.732790 0.741536 0.767258 0.783012 0.796108 0.818868 0.852077 0.874920 0.883878 0.920574 0.931762 0.950343 0.956654 0.963843 0.993923 0.997860 1.009458 1.040653 1.052497 1.060797 1.078455 1.090532 1.112127 1.128916 1.141753 1.156955 1.170534 1.176328 1.190676 1.222421 1.224014 1.245623 1.270908 1.277675 1.306150 1.363136 1.413141 1.479170 1.501532 1.537067 5.871063 5.902142 5.905929 8.800812 22.282565 22.464649 22.469093 22.488293 22.556648 22.572745 22.610630 22.622832 22.626603 22.635636 22.661089 22.685990 22.696733 22.769953 31.484822 31.543796 217.702279 137.016896 22.045525 22.047427 15.956598 15.957699 15.954699 15.954874 15.954641 15.961293 15.954586 15.954691 15.953888 15.954520 15.954192 15.956502 15.956250 15.956390 21.398090 20.479113 20.497495 20.497577 1.794840 1.856656 1.907610 2.186704 1.521579 1.908300 1.620406 1.849090 1.619707 1.336035 1.393031 1.440463 1.738112 1.553854 1.516260 1.261809 1.309543 1.484445 1.211326 1.346222 1.170878 1.174149 1.235032 1.272834 1.412767 1.242533 1.247266 1.195663 1.268355 1.153784 1.161391 1.315948 1.341030 1.292399 1.357471 1.294982 1.384135 1.378994 1.512135 2.372689 1.199610 1.637042 1.665548 1.900116 1.417794 1.588519 1.381794 2.572934 1.877265 1.734643 1.081037 1.688219 1.349152 1.224773 1.286236 1.248290 1.390088 1.309850 1.171819 1.148337 1.172151 1.172651 1.364283 1.185115 1.385523 1.099122 0.895703 1.091416 1.509452 1.219817 1.433330 1.271471 1.153619 1.292870 1.310247 1.587290 1.732301 1.314555 1.378643 1.355437 1.432933 1.787742 1.328297 1.125572 1.501087 1.487769 1.487530 1.768897 1.687806 1.673603 1.607825 1.295019 1.906560 1.590690 1.612892 1.914146 1.543855 1.561750 1.754476 2.062443 1.802192 1.941994 1.653745 2.126978 1.955174 2.149753 2.472923 1.776437 2.427684 1.749457 2.135606 2.183475 2.666767 2.404800 2.386548 2.367646 2.107552 1.901636 2.109345 2.158790 2.622345 2.274216 2.885934 2.396797 2.826848 2.222517 2.248286 3.047813 2.299099 2.351941 2.492587 2.187639 2.449097 2.794166 2.788822 2.428259 2.544494 2.739490 2.784376 2.871407 2.932526 2.997547 3.091279 3.026943 3.020790 2.906812 2.872821 2.674356 3.044873 2.841912 3.076946 2.690901 3.048024 2.688048 2.760833 2.791947 2.731212 2.727395 2.882813 2.791860 2.960198 2.745507 2.757305 2.788723 2.821047 3.010490 2.952376 3.229292 3.757311 3.608443 16.519175 16.515225 16.580672 34.859175 57.407700 57.409054 57.409200 57.403290 57.407536 57.400818 57.399136 57.399468 57.398764 57.397468 57.377058 57.397050 57.390335 57.382195 80.070402 80.069696 561.917155 1.107646968143D+03 PT3332.400S 2017-10-17T17:40:57.000+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 33 34 Cl N N 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 H H H H H -0.009422 -0.177461 -0.088867 0.324524 -0.462229 -0.733130 -0.721189 -0.732343 0.256257 -0.244197 0.368711 -0.460499 -0.404174 -0.310097 -0.212902 -0.243194 -0.148060 0.230313 0.243299 0.214880 0.224907 0.229747 0.245702 0.218821 0.201658 0.219683 0.223202 0.220260 0.263805 0.272634 0.261735 0.212503 0.257900 0.257223 0.00000 -9.94795 -9.94399 -9.93962 -9.93608 -9.92928 -9.92836 -9.92625 -9.92513 -9.91395 -9.89916 -9.89640 -9.89613 -9.18615 -7.01188 -6.99821 -6.99784 -0.93663 -0.81910 -0.81516 -0.77290 -0.75493 -0.70994 -0.69840 -0.65856 -0.64616 -0.63158 -0.62932 -0.57484 -0.56494 -0.53841 -0.52367 -0.50944 -0.47699 -0.45389 -0.43978 -0.43039 -0.42581 -0.41613 -0.40452 -0.39718 -0.39373 -0.38685 -0.38102 -0.36729 -0.36278 -0.35590 -0.34858 -0.33951 -0.33574 -0.33316 -0.32605 -0.30801 -0.30182 -0.29950 -0.29611 -0.27288 -0.24750 -0.24606 -0.23374 -0.21263 -0.19591 -0.06546 -0.05868 -0.01941 -0.01484 0.02014 0.05455 0.07161 0.08177 0.08565 0.09111 0.09912 0.10926 0.11758 0.11858 0.12390 0.12698 0.13259 0.13897 0.14010 0.14435 0.15366 0.15740 0.16001 0.16519 0.16998 0.17280 0.19011 0.19994 0.20365 0.20861 0.21225 0.22255 0.23466 0.24151 0.25845 0.26833 0.27039 0.27597 0.27939 0.28631 0.29022 0.29720 0.30590 0.31998 0.32217 0.33347 0.33753 0.34180 0.34808 0.35302 0.35553 0.36366 0.37075 0.37610 0.38093 0.38564 0.39477 0.40001 0.40682 0.40903 0.41858 0.42161 0.43215 0.44176 0.45775 0.46334 0.48074 0.48510 0.48923 0.49534 0.49639 0.51808 0.52519 0.55215 0.56429 0.57237 0.60027 0.60484 0.62317 0.62773 0.65333 0.66069 0.68467 0.70458 0.70699 0.73279 0.74154 0.76726 0.78301 0.79611 0.81887 0.85208 0.87492 0.88388 0.92057 0.93176 0.95034 0.95665 0.96384 0.99392 0.99786 1.00946 1.04065 1.05250 1.06080 1.07845 1.09053 1.11213 1.12892 1.14175 1.15695 1.17053 1.17633 1.19068 1.22242 1.22401 1.24562 1.27091 1.27767 1.30615 1.36314 1.41314 1.47917 1.50153 1.53707 5.87106 5.90214 5.90593 8.80081 22.28256 22.46465 22.46909 22.48829 22.55665 22.57275 22.61063 22.62283 22.62660 22.63564 22.66109 22.68599 22.69673 22.76995 31.48482 31.54380 217.70228 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 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-0.31237 -0.21612 0.02209 0.65522 1.12809 -0.40423 -1.26934 0.67365 1.00591 0.03625 0.40551 -3.12122 0.70902 -1.55331 -1.44823 0.29183 -1.10756 -0.00654 -0.10084 -0.04312 -0.24619 -0.06420 0.00341 0.04859 0.04898 0.15458 0.01974 0.00648 0.01887 -0.01193 0.01443 -0.00909 0.03866 -0.02996 0.11509 -0.02218 0.01251 -0.05024 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97458 1.01041 1.08785 0.92821 1.78268 1.80245 1.80241 0.22885 0.22754 0.22768 0.66809 0.91727 0.91525 0.58085 0.96477 0.97003 1.15926 0.83096 0.83127 0.72277 0.98554 0.97990 1.10157 0.08051 0.10740 0.39206 1.15986 0.83026 0.89250 0.76972 1.00028 1.03350 0.86169 0.10887 0.14473 0.28354 1.17442 0.81408 0.72976 0.45891 0.85351 0.84683 0.85003 0.00166 -0.01154 -0.01882 1.17433 0.81414 0.73021 0.68154 0.95728 0.75053 0.92386 0.19315 0.03771 0.17162 1.17426 0.81428 0.72358 0.71130 0.86052 0.92714 0.91723 0.13158 0.24147 0.23164 1.17425 0.81427 0.72304 0.71635 0.91098 0.92679 0.86822 0.20227 0.23949 0.14199 1.17427 0.81427 0.72426 0.70677 0.91737 0.86684 0.91619 0.22732 0.14120 0.21662 1.17430 0.81406 0.75506 0.34162 0.86752 0.86338 0.86751 -0.11202 -0.07882 0.24320 1.17436 0.81426 0.77651 0.42436 0.88851 0.85291 0.84613 0.12424 0.11164 0.23047 1.17434 0.81392 0.75336 0.43867 0.90110 0.86952 0.83735 -0.11329 -0.03214 0.00223 1.17434 0.81415 0.75520 0.54188 0.84081 0.94462 0.82609 0.11711 0.19875 0.24687 1.17440 0.81399 0.75370 0.56843 0.91002 0.86572 0.83019 0.05469 0.21079 0.21644 1.17437 0.81394 0.75247 0.55061 0.92580 0.86212 0.82780 0.07578 0.18460 0.18406 1.17438 0.81408 0.75324 0.52446 0.93324 0.85809 0.82585 0.07645 0.10708 0.14903 1.17437 0.81408 0.75171 0.52826 0.91115 0.87060 0.83722 -0.01478 0.17244 0.18906 1.17451 0.81399 0.75086 0.64449 0.75614 0.90071 0.87412 -0.04418 0.09083 0.14267 0.51310 0.25229 0.51362 0.24575 0.51108 0.28275 0.51054 0.26605 0.51199 0.24743 0.50951 0.25483 0.51000 0.26968 0.51322 0.28712 0.51051 0.27527 0.50993 0.26944 0.51091 0.27624 0.51481 0.21507 0.51505 0.21855 0.51385 0.22883 0.51796 0.22672 0.51127 0.23197 0.51182 0.23271 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 Cl N N 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 H H H H H -0.056769 -0.191252 -0.084954 0.301167 -0.434371 -0.733007 -0.717641 -0.705108 0.264181 -0.243397 0.354947 -0.459813 -0.398370 -0.351563 -0.215891 -0.234124 -0.104155 0.234601 0.240622 0.206166 0.223406 0.240585 0.235664 0.220317 0.199656 0.214228 0.220628 0.212854 0.270119 0.266396 0.257318 0.255319 0.256767 0.255469 0.00000 2.93863521e-01 -1.57386180e+00 -8.87935361e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7469 -4.0004 -0.2257 4.0757 -121.4103 -110.0757 -108.4374 -14.7270 2.2771 -1.7067 -8.1025 3.2321 4.8704 -14.7270 2.2771 -1.7067 166.8018 -12.3385 2.8971 1.6158 -31.9838 -9.3611 36.6502 -6.8210 4.9488 19.5655 -5876.2451 -2015.2860 -494.7141 351.1893 228.5252 337.8821 140.2700 178.2364 151.0271 -1301.5614 -992.1521 -411.9091 19.3661 110.1839 138.3570 0 -1112.2740942 6.679E-9 1.778E-5 -6.0239955,2.4030004,3.6209951,-10.949134,1.6929878,-1.2688922 C01 [X(C14H17Cl1N2)] 0.2938635 -1.5738618 -0.0887935 @ 0.000046095 0.000008740 -0.000011287 -0.000096818 0.000010875 0.000009124 -0.000018311 -0.000006849 -0.000010381 0.000015145 -0.000022732 -0.000005556 0.000055367 -0.000008579 0.000020532 -0.000013136 -0.000001550 0.000013082 0.000001814 -0.000030213 -0.000032706 -0.000018098 0.000018618 0.000008739 0.000036553 -0.000027097 0.000021799 0.000035215 0.000028494 -0.000022731 -0.000019008 0.000005365 -0.000011720 0.000007232 0.000007172 0.000013096 -0.000000002 0.000014826 -0.000001503 0.000008107 -0.000001169 -0.000001392 0.000004074 -0.000000881 -0.000004223 -0.000014841 -0.000010796 0.000006041 -0.000056091 -0.000015716 0.000007296 0.000003437 0.000003137 -0.000003153 -0.000003629 0.000006997 -0.000011473 0.000011754 0.000002556 0.000004088 0.000001913 -0.000001986 -0.000004856 -0.000003113 0.000002788 -0.000009779 -0.000005063 0.000000801 0.000003728 -0.000005305 0.000003867 0.000006581 0.000007380 0.000004154 0.000007693 0.000006550 -0.000002168 -0.000008749 -0.000003925 0.000001237 -0.000008307 0.000004673 -0.000001240 -0.000014846 0.000000111 0.000001775 0.000020208 0.000009809 0.000002679 0.000018321 0.000004434 0.000003000 0.000009929 -0.000003258 0.000005607 -0.000002932 0.000000681 -0.000000269 0.000003561 0.000000253 -0.000001445 -0.000008224 231.61619999999988 AuxInfo=1/0/N:6,7,8,13,14,15,16,12,5,10,11,17,9,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:34ClNN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000189352 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H17ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.61619999999988 0 1 AuxInfo=1/0/N:6,7,8,13,14,15,16,12,5,10,11,17,9,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:34ClNN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21882.inp" -scrdir="/scratch/" chk=000189352-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 000189352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 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 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 (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| 0.000288 0.000058 0.091228 0.029174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.368640e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1253.7054627554 212 488 212 66 66 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 34 34 34 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 0 231.61619999999988 AuxInfo=1/0/N:6,7,8,13,14,15,16,12,5,10,11,17,9,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:34ClNN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.114566 0.000000 8.337742 2.280678 0.000000 8.022412 2.597704 4.568641 0.000000 7.165296 1.481406 3.693280 1.566300 0.000000 9.457898 3.165455 4.516843 1.552435 2.581567 0.000000 7.598983 3.120309 4.909831 1.549369 2.576534 2.525360 0.000000 8.284444 3.875880 5.976416 1.554006 2.491714 2.525866 2.536793 0.000000 6.129552 1.420373 2.314035 3.764496 2.605083 4.506298 3.877680 4.967290 0.000000 8.330134 1.395980 1.347850 3.343428 2.553720 3.249691 3.944846 4.713269 2.254855 0.000000 4.657221 2.590539 3.743509 4.351776 3.215903 5.442410 4.245034 5.271265 1.473965 3.690356 0.000000 7.041023 2.240806 1.397485 4.746692 3.686702 5.123012 4.857347 6.087150 1.405005 2.176736 2.587066 0.000000 4.107497 3.731464 4.418916 5.682941 4.402385 6.745772 5.662979 6.501265 2.490657 4.640741 1.425288 3.127918 0.000000 4.108653 3.252532 4.817692 4.143204 3.390072 5.464858 3.706405 4.845291 2.553629 4.529570 1.422909 3.784672 2.440113 0.000000 2.796866 4.976351 5.816270 6.607414 5.420212 7.825081 6.457274 7.230499 3.799882 5.996264 2.473458 4.500637 1.410303 2.827503 0.000000 2.795906 4.623187 6.128189 5.326647 4.623939 6.740752 4.818844 5.768248 3.841579 5.909166 2.470974 4.984935 2.824607 1.411277 2.457410 0.000000 1.824453 5.315631 6.526916 6.435615 5.489038 7.801548 6.084926 6.891569 4.305269 6.509839 2.832775 5.253598 2.426296 2.428093 1.408396 1.407570 0.000000 7.797240 2.105870 3.987713 2.182160 1.107929 2.791504 3.517614 2.687689 3.271746 2.792260 3.946154 4.181523 4.928996 4.288200 5.964974 5.436346 6.159203 0.000000 6.189490 2.094176 4.344511 2.189941 1.103707 3.523882 2.831372 2.671365 2.679866 3.402559 2.739564 3.992342 3.860592 2.661361 4.670874 3.725654 4.592678 1.779401 0.000000 9.916182 3.402810 4.609991 2.213106 2.776508 1.106935 3.503668 2.839483 4.820336 3.298224 5.829304 5.357808 7.017607 6.023700 8.145281 7.295672 8.244884 2.532738 3.778228 0.000000 10.152618 4.214092 5.533106 2.188985 3.529357 1.105578 2.816393 2.699004 5.505701 4.309763 6.354614 6.140450 7.701060 6.204389 8.713277 7.410659 8.565605 3.745504 4.346117 1.785949 0.000000 9.587817 2.991677 3.851743 2.213715 2.947067 1.103998 2.728076 3.502316 4.225971 2.743107 5.334343 4.586891 6.629780 5.496754 7.794731 6.848797 7.867966 3.303274 3.943878 1.795386 1.780299 0.000000 7.499735 2.764410 4.184448 2.207044 2.792686 2.868630 1.105476 3.507376 3.311955 3.438451 3.832732 4.097196 5.247999 3.487408 6.139670 4.713776 5.899317 3.812753 3.138139 3.843404 3.328608 2.634351 0.000000 8.496144 4.099323 5.705248 2.190420 3.532210 2.677930 1.105499 2.859126 4.915447 4.728049 5.322541 5.787389 6.743196 4.717789 7.507654 5.742769 7.060390 4.349552 3.859626 3.742140 2.521642 2.891877 1.786117 0.000000 6.760432 3.568264 5.521752 2.208690 2.908477 3.495996 1.106238 2.713515 4.051260 4.641166 4.019142 5.208421 5.379444 3.150886 5.957279 4.040496 5.382571 3.886423 2.723987 4.377087 3.759801 3.801397 1.798584 1.780132 0.000000 8.847144 4.169311 6.167795 2.212407 2.755532 2.767791 3.512678 1.106592 5.357168 4.856191 5.757045 6.404573 6.877334 5.525212 7.656151 6.451228 7.447277 2.481149 3.042473 2.630600 3.003926 3.823475 4.379697 3.846122 3.767494 0.000000 9.021313 4.751295 6.747429 2.196524 3.474081 2.778182 2.761200 1.105128 5.850978 5.482623 6.164963 6.923793 7.449686 5.611377 8.142328 6.483417 7.697798 3.717014 3.692715 3.226456 2.489675 3.756781 3.817279 2.639066 2.976435 1.786071 0.000000 7.432311 4.128122 6.368713 2.212939 2.724238 3.506220 2.815845 1.106554 4.975794 5.200140 4.963269 6.241633 6.110815 4.343804 6.652481 5.055809 6.173600 3.030251 2.431082 3.846244 3.740788 4.381223 3.787516 3.287241 2.539724 1.791422 1.786895 0.000000 9.278061 2.183194 2.160122 3.324600 2.852686 2.767125 4.161989 4.602116 3.294972 1.085703 4.684550 3.230657 5.661743 5.412983 7.001620 6.798955 7.469731 2.822830 3.876652 2.582667 3.780541 2.268269 3.815333 4.771515 5.005903 4.594016 5.275857 5.283861 0.000000 6.983139 3.303707 2.171845 5.777421 4.720446 6.175541 5.748926 7.111172 2.238819 3.211634 2.987950 1.088061 3.131157 4.218377 4.396173 5.236039 5.289112 5.225364 4.910223 6.434258 7.170016 5.584193 4.913540 6.664114 6.018877 7.459433 7.940693 7.199129 4.225742 0.000000 4.965357 3.913858 4.107985 6.169854 4.779458 7.056493 6.308757 7.067566 2.682416 4.544235 2.179585 2.878405 1.094885 3.433381 2.168711 3.919349 3.418227 5.143647 4.418896 7.206480 8.079063 6.863860 5.826010 7.390917 6.174059 7.325336 8.057362 6.789400 5.554144 2.710382 0.000000 4.956198 3.093120 4.846746 3.387931 3.025733 4.725375 2.703866 4.124943 2.797177 4.362391 2.182985 4.042743 3.435567 1.092534 3.918873 2.160746 3.412365 4.055129 2.438580 5.419517 5.349810 4.785937 2.565912 3.665561 2.098888 4.946373 4.763548 3.702328 5.122211 4.629085 4.344444 0.000000 2.927794 5.879981 6.502896 7.629615 6.372317 8.814052 7.537346 8.228721 4.671521 6.802078 3.464942 5.185457 2.181574 3.921234 1.093746 3.446398 2.178034 6.822304 5.640310 9.071991 9.732272 8.769585 7.202942 8.594045 7.047239 8.589278 9.167836 7.638955 7.810149 4.925600 2.505743 5.012508 0.000000 2.925449 5.349361 6.990233 5.590664 5.152188 7.059043 4.915194 5.850232 4.731758 6.667868 3.462171 5.914872 3.918379 2.181757 3.446111 1.093850 2.176688 6.000661 4.226650 7.694882 7.592770 7.241800 4.949402 5.702140 3.974466 6.624345 6.423833 5.042200 7.490005 6.205537 5.013155 2.494086 4.346203 0.000000 C14H17ClN2 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 0 231.61619999999988 AuxInfo=1/0/N:6,7,8,13,14,15,16,12,5,10,11,17,9,4,1,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:34ClNN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s4;s2;s2s3;s9;s3s9;s11;s11;s13;s14;s1s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6976663 0.2193244 0.1765719 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= 49235 LenC2= 8861 LenP2D= 28993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1111.96310533038 -1112.02592244779 -0.062817117408 -1112.21985679084 -0.193934343049 -1112.20281499511 0.017041795730 -1112.27240228017 -0.069587285058 -1112.27384428399 -0.001442003826 -1112.27404297869 -0.000198694696 -1112.27412318189 -0.000080203201 -1112.27412569228 -0.000002510389 -1112.27411216737 0.000013524909 -1112.27411228685 -0.000000119478 -1112.27411237397 -0.000000087118 -1112.27411262444 -0.000000250474 -1112.27411262944 -0.000000005001 -1112.27411263085 -0.000000001404 -1112.27411263091 -0.000000000062 -1112.27411263093 -0.000000000016 -1112.27411263 17 1.107646720904e+03 -5.114297046131e+03 1.640670749841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736077. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 4.66D+02 1.47D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 8.19D+01 1.16D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 5.82D-01 1.44D-01. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 5.50D-04 3.64D-03. 63 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 8.93D-08 2.16D-05. 9 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 7.63D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.75D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 482 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.210 19.938 176.829 2.712 -4.968 104.624 426.210 56.077 340.104 9.720 -16.783 176.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2461.900S 2017-10-17T17:51:31.000+02:00 -100.70714 -14.06298 -13.98612 -9.97425 -9.95181 -9.94794 -9.94399 -9.93963 -9.93608 -9.92929 -9.92836 -9.92625 -9.92513 -9.91395 -9.89917 -9.89641 -9.89614 -9.18615 -7.01188 -6.99822 -6.99785 -0.93663 -0.81910 -0.81516 -0.77290 -0.75493 -0.70994 -0.69840 -0.65856 -0.64616 -0.63158 -0.62933 -0.57484 -0.56494 -0.53841 -0.52367 -0.50945 -0.47699 -0.45389 -0.43978 -0.43039 -0.42581 -0.41614 -0.40453 -0.39718 -0.39373 -0.38685 -0.38102 -0.36729 -0.36278 -0.35590 -0.34858 -0.33951 -0.33574 -0.33316 -0.32605 -0.30801 -0.30182 -0.29950 -0.29611 -0.27288 -0.24750 -0.24606 -0.23374 -0.21263 -0.19591 -0.06547 -0.05868 -0.01941 -0.01483 0.02014 0.05454 0.07160 0.08177 0.08565 0.09110 0.09911 0.10925 0.11757 0.11857 0.12389 0.12698 0.13258 0.13896 0.14009 0.14434 0.15366 0.15740 0.16002 0.16520 0.16997 0.17279 0.19010 0.19994 0.20366 0.20859 0.21226 0.22253 0.23464 0.24151 0.25844 0.26838 0.27040 0.27597 0.27939 0.28633 0.29023 0.29725 0.30591 0.31997 0.32214 0.33348 0.33754 0.34178 0.34808 0.35302 0.35552 0.36366 0.37077 0.37610 0.38093 0.38561 0.39477 0.40008 0.40683 0.40902 0.41857 0.42160 0.43217 0.44174 0.45777 0.46332 0.48074 0.48509 0.48926 0.49535 0.49637 0.51803 0.52515 0.55215 0.56425 0.57234 0.60024 0.60484 0.62317 0.62771 0.65330 0.66070 0.68469 0.70455 0.70699 0.73276 0.74154 0.76723 0.78300 0.79610 0.81886 0.85208 0.87492 0.88386 0.92057 0.93179 0.95035 0.95666 0.96385 0.99393 0.99786 1.00945 1.04067 1.05251 1.06079 1.07846 1.09053 1.11216 1.12892 1.14176 1.15698 1.17055 1.17634 1.19066 1.22244 1.22409 1.24563 1.27090 1.27767 1.30617 1.36311 1.41314 1.47917 1.50156 1.53704 5.87109 5.90215 5.90593 8.80081 22.28256 22.46465 22.46909 22.48829 22.55665 22.57274 22.61062 22.62283 22.62659 22.63562 22.66108 22.68599 22.69673 22.76995 31.48483 31.54380 217.70227 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 Cl N N 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 H H H H H -0.056740 -0.191223 -0.084987 0.300471 -0.434280 -0.732891 -0.717508 -0.704977 0.264330 -0.243407 0.354812 -0.459842 -0.398355 -0.351579 -0.215791 -0.234122 -0.104243 0.234599 0.240682 0.206181 0.223423 0.240595 0.235680 0.220331 0.199681 0.214239 0.220638 0.212869 0.270132 0.266402 0.257328 0.255325 0.256747 0.255482 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 Cl N N C C C C C C C C C C C C C C -0.056740 -0.191223 -0.084987 0.300471 0.041001 -0.062692 -0.061816 -0.057232 0.264330 0.026724 0.354812 -0.193440 -0.141027 -0.096254 0.040957 0.021360 -0.104243 0.00000 6.60164859e-01 -1.39535989e+00 -4.33842743e-01 2.49210055e+02 1.99378395e+01 1.76828820e+02 2.71153223e+00 -4.96809699e+00 1.04623555e+02 0.0005 0.0009 0.0015 1.1825 5.0448 7.1566 34.7286 41.3848 59.5402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6792 41.3109 59.5115 73.0788 97.7495 140.3984 162.3183 213.1964 228.0650 244.3295 259.9402 277.9794 288.5570 292.9499 303.6009 350.3235 373.1445 382.4686 403.6049 415.9543 424.3802 479.5394 494.5298 533.7556 622.2506 642.2021 665.8686 711.1642 716.9794 737.5051 759.1639 781.2460 819.5221 829.1394 839.1399 880.5317 897.5030 901.0566 933.6157 934.9379 949.3011 952.0040 967.7759 993.1646 1012.7078 1024.3883 1037.2279 1075.6897 1107.5983 1117.1079 1131.2167 1187.8361 1204.0623 1216.5429 1221.7340 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