Gaussian 09 GINC-KIMIK2074 CBGUSER 000253993 EM64L-G09RevD.01 14-Feb-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 282.21769999999987 0 1 AuxInfo=1/0/N:19,20,12,11,18,15,14,13,16,17,5,7,8,6,10,9,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2,18.1,19.1/rA:33SO1O1NNN2N2N2NN2CCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s5s11;s4s7;s6s13;s4s6;s1s8s14;s2s5s9;s7s8;s9;s1;s11;s11;s12;s12;s15;s5;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17468.inp" -scrdir="/scratch/" chk=000253993.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 000253993 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 32 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 11 11 12 12 13 14 15 18 19 19 19 20 20 20 16 20 17 10 11 13 15 12 17 26 14 15 13 18 16 18 10 17 19 12 21 22 23 24 14 16 25 27 28 29 30 31 32 33 1.7368 1.7992 1.22 1.1922 1.4725 1.397 1.4322 1.4787 1.3932 1.0315 1.4013 1.3389 1.3738 1.3547 1.35 1.3826 1.3519 1.4628 1.4909 1.5452 1.1144 1.1193 1.1198 1.116 1.4497 1.4147 1.0823 1.1037 1.1027 1.1062 1.1035 1.099 1.0991 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 11 11 13 12 12 17 14 13 16 10 10 17 3 4 4 4 12 12 21 5 5 5 11 11 23 4 4 7 6 6 13 4 4 6 1 1 8 2 2 5 7 7 8 9 9 9 28 28 29 1 1 1 31 31 32 1 4 4 4 5 5 5 6 7 8 9 9 9 10 11 11 11 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 19 19 19 19 19 19 20 20 20 20 20 20 20 13 15 15 17 26 26 15 18 18 17 19 19 9 12 21 22 21 22 22 11 23 24 23 24 24 7 14 14 13 16 16 6 25 25 8 14 14 5 9 9 8 27 27 28 29 30 29 30 30 31 32 33 32 33 33 104.5509 126.7955 127.0877 106.1135 118.1414 116.3405 121.4827 106.0063 113.9306 119.0243 120.7538 123.0176 116.2285 118.4247 112.1461 108.9459 109.0006 109.9413 110.3398 106.2837 112.5936 109.3431 107.7079 109.2054 111.0476 106.7615 130.2751 105.7802 123.9435 109.7319 133.9798 116.2882 112.3655 121.7766 125.8571 120.5539 119.216 120.2302 123.6162 119.1012 117.1809 126.5771 117.3674 116.0554 110.3492 110.7672 110.1641 108.3041 108.4717 108.7205 112.0089 111.9978 108.0 107.0373 108.8697 108.8544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 16 13 13 13 15 15 15 11 11 15 15 11 11 13 13 17 17 17 26 26 26 12 12 26 26 15 15 14 14 18 18 13 13 18 18 16 16 17 19 10 10 19 19 10 10 10 17 17 17 4 4 4 21 21 21 22 22 22 4 4 7 7 6 6 13 13 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 20 20 20 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 12 12 17 17 17 17 14 14 15 15 13 13 18 18 16 16 18 18 10 10 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 8 14 31 32 33 12 21 22 12 21 22 7 14 7 14 6 25 6 25 11 23 24 11 23 24 2 9 2 9 13 16 4 25 4 14 8 27 1 14 7 27 3 3 2 5 2 5 28 29 30 28 29 30 5 23 24 5 23 24 5 23 24 6 16 6 16 1 8 1 8 -0.0669 179.9785 60.3274 -59.9462 -179.7965 -65.9397 172.1208 56.5429 114.815 -7.1245 -122.7024 1.5287 -178.8727 -179.098 0.5006 178.8997 -0.8011 -0.4712 179.828 92.369 -29.2113 -144.8648 -65.4042 173.0155 57.362 10.2284 -173.4801 166.8056 -16.9029 0.1114 -179.7872 0.219 179.9051 -179.5727 0.8929 -0.3523 179.745 -179.6645 0.2896 -0.2307 179.6731 179.8352 -0.0924 -173.2335 10.3008 6.6988 -169.7669 -79.847 160.2268 39.901 100.2224 -19.7039 -140.0297 93.9224 -144.419 -26.9504 -144.708 -23.0495 94.4192 -27.797 93.8615 -148.6698 -0.3961 179.5226 179.2348 -0.8466 0.0523 -179.9024 -179.8412 0.204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9481 LenP2D= 30009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.78D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00288 0.00381 0.00396 0.00766 0.00853 0.00903 0.01192 0.01214 0.01554 0.01664 0.01718 0.01774 0.01861 0.01947 0.02003 0.02121 0.02164 0.02231 0.03740 0.04127 0.04690 0.04949 0.05126 0.05450 0.05750 0.07349 0.07484 0.09276 0.09700 0.10005 0.10437 0.12981 0.13812 0.14370 0.15633 0.15696 0.15979 0.16000 0.16005 0.16045 0.16190 0.16363 0.21492 0.21665 0.22429 0.23216 0.23863 0.24367 0.24613 0.24983 0.24996 0.25022 0.25103 0.25259 0.25458 0.26043 0.27939 0.29685 0.30769 0.31587 0.31725 0.31973 0.32109 0.32351 0.33113 0.33291 0.33313 0.33405 0.33777 0.33789 0.33971 0.34371 0.34476 0.34924 0.35737 0.36094 0.38724 0.40834 0.41603 0.42232 0.43733 0.45643 0.46690 0.47083 0.49142 0.51540 0.52995 0.54357 0.55164 0.79503 0.86264 0.99205 RFO step: Lambda=-3.93757606D-07. 1 2 3 0.00172700 0.00000134 0.00000000 0.00000113 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.40773 3.55824 2.39314 2.42367 2.80173 2.63925 2.66116 2.77267 2.58102 1.98259 2.65708 2.53940 2.57425 2.57615 2.58107 2.58591 2.63188 2.75794 2.78214 2.92377 2.08691 2.08946 2.08643 2.09423 2.70320 2.68645 2.05739 2.06522 2.08559 2.07632 2.08588 2.07560 2.07557 2.08031 1.74621 2.23275 2.20462 1.84315 2.10004 2.04279 2.14033 1.81532 1.97489 2.08150 2.05032 2.12756 2.10515 1.98646 1.99963 1.85624 1.90855 1.90082 1.90660 1.88867 1.97221 1.87385 1.93309 1.89664 1.90613 1.87910 2.24191 1.84830 2.19291 1.92978 2.33048 2.02293 1.98823 2.12028 2.17468 2.09715 2.10173 2.08431 2.20309 2.08126 1.99882 2.20971 2.03438 2.03910 1.91806 1.87250 1.92070 1.93387 1.88556 1.93348 1.91552 1.91541 1.83486 1.91592 1.94028 1.94034 -0.00081 3.14058 1.05933 -1.04758 -3.13573 -0.92723 -3.02802 1.21950 2.30427 0.20348 -1.83219 0.08701 -3.06660 -3.12977 -0.00019 3.06962 -0.07111 0.00163 -3.13911 2.24588 0.15486 -1.89226 -0.90290 -2.99392 1.24214 -0.04077 3.10562 3.10843 -0.02837 0.00211 -3.14006 -0.00230 3.13840 -3.13929 0.01652 -0.00834 3.13535 -3.13320 0.00860 -0.00382 3.13567 -3.13663 -0.01435 3.08923 -0.05679 -0.03331 3.10385 -1.00561 -3.10949 1.06876 2.11607 0.01219 -2.09274 1.37517 -2.83013 -0.78478 -2.83211 -0.75423 1.29112 -0.77261 1.30528 -2.93256 -0.00119 3.14086 3.12882 -0.01231 -0.00046 3.14093 3.14053 -0.00127 -0.00003 0.00003 -0.00001 -0.00017 -0.00003 -0.00008 0.00002 0.00001 0.00006 0.00017 -0.00002 0.00001 -0.00005 -0.00001 0.00004 -0.00004 -0.00006 -0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00009 -0.00009 0.00000 -0.00008 0.00010 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00008 0.00012 -0.00003 -0.00005 -0.00007 0.00000 0.00002 0.00012 -0.00003 -0.00004 -0.00006 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00003 0.00004 -0.00001 0.00006 0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00003 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00004 0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00010 -0.00001 -0.00008 0.00003 -0.00006 0.00006 -0.00003 0.00001 0.00007 -0.00002 -0.00002 0.00004 -0.00005 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00017 -0.00023 0.00001 0.00005 -0.00017 0.00011 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00011 -0.00007 0.00002 0.00000 -0.00001 0.00006 0.00001 0.00006 0.00005 -0.00012 -0.00001 -0.00001 0.00002 0.00006 0.00000 -0.00006 0.00000 -0.00004 0.00004 -0.00003 -0.00004 0.00007 0.00002 -0.00001 -0.00001 0.00006 -0.00001 -0.00006 0.00002 0.00003 -0.00005 0.00006 -0.00003 -0.00009 -0.00010 0.00002 0.00014 0.00005 0.00003 0.00004 -0.00004 -0.00004 -0.00004 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00115 0.00120 0.00117 0.00185 0.00190 0.00187 -0.00001 0.00016 -0.00061 -0.00044 0.00023 -0.00049 0.00079 0.00007 -0.00115 -0.00122 -0.00120 -0.00146 -0.00153 -0.00152 -0.00013 -0.00002 0.00021 0.00032 0.00046 0.00036 -0.00077 -0.00003 0.00017 -0.00003 -0.00027 0.00016 -0.00001 -0.00008 0.00034 -0.00010 -0.00002 0.00002 0.00026 0.00016 0.00023 0.00012 -0.00124 -0.00114 -0.00124 -0.00120 -0.00110 -0.00120 0.00056 0.00067 0.00068 0.00054 0.00064 0.00066 0.00058 0.00068 0.00069 0.00000 0.00008 0.00016 0.00025 -0.00014 -0.00007 -0.00025 -0.00018 -0.00010 0.00024 -0.00005 -0.00013 -0.00024 -0.00013 -0.00002 0.00006 0.00015 0.00008 -0.00002 0.00006 -0.00013 0.00005 0.00002 -0.00006 -0.00012 -0.00013 0.00005 -0.00013 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00007 -0.00001 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-0.00014 -0.00076 -0.00060 0.00068 -0.00035 0.00112 0.00008 -0.00002 0.00007 0.00033 0.00007 0.00016 0.00042 0.00030 -0.00051 0.00020 -0.00061 0.00068 0.00062 -0.00111 -0.00004 -0.00016 -0.00034 0.00017 0.00017 0.00018 -0.00040 0.00020 0.00020 0.00101 0.00201 0.00141 0.00215 0.00042 0.00117 -0.00389 -0.00360 -0.00390 -0.00286 -0.00257 -0.00287 0.00082 0.00090 0.00064 0.00083 0.00091 0.00065 0.00077 0.00084 0.00058 -0.00003 0.00001 0.00012 0.00016 -0.00029 0.00029 -0.00035 0.00023 3.40759 3.55838 2.39308 2.42346 2.80153 2.63906 2.66120 2.77270 2.58118 1.98273 2.65704 2.53943 2.57415 2.57615 2.58110 2.58587 2.63176 2.75783 2.78221 2.92357 2.08689 2.08947 2.08645 2.09423 2.70320 2.68653 2.05739 2.06521 2.08560 2.07638 2.08581 2.07560 2.07558 2.08033 1.74621 2.23279 2.20452 1.84318 2.09983 2.04330 2.14003 1.81531 1.97486 2.08161 2.05028 2.12746 2.10529 1.98611 1.99971 1.85634 1.90846 1.90058 1.90676 1.88866 1.97258 1.87386 1.93295 1.89638 1.90628 1.87894 2.24175 1.84832 2.19305 1.92978 2.33057 2.02284 1.98818 2.12026 2.17474 2.09724 2.10170 2.08425 2.20304 2.08136 1.99878 2.20965 2.03440 2.03913 1.91820 1.87247 1.92062 1.93358 1.88552 1.93378 1.91541 1.91531 1.83489 1.91596 1.94033 1.94041 -0.00112 3.14084 1.05930 -1.04752 -3.13573 -0.92733 -3.02794 1.21959 2.30471 0.20410 -1.83156 0.08671 -3.06674 -3.13053 -0.00079 3.07030 -0.07147 0.00274 -3.13902 2.24586 0.15493 -1.89193 -0.90284 -2.99377 1.24256 -0.04047 3.10511 3.10864 -0.02898 0.00278 -3.13944 -0.00341 3.13836 -3.13945 0.01618 -0.00817 3.13551 -3.13302 0.00820 -0.00362 3.13587 -3.13562 -0.01234 3.09064 -0.05464 -0.03289 3.10502 -1.00950 -3.11310 1.06486 2.11321 0.00962 -2.09561 1.37600 -2.82923 -0.78414 -2.83127 -0.75332 1.29178 -0.77184 1.30612 -2.93198 -0.00123 3.14087 3.12893 -0.01215 -0.00075 3.14121 3.14018 -0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000036 0.006572 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.843626e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 11 11 11 12 12 13 14 15 18 19 19 19 20 20 20 16 20 17 10 11 13 15 12 17 26 14 15 13 18 16 18 10 17 19 12 21 22 23 24 14 16 25 27 28 29 30 31 32 33 1.8033 1.8829 1.2664 1.2826 1.4826 1.3966 1.4082 1.4672 1.3658 1.0491 1.4061 1.3438 1.3622 1.3632 1.3658 1.3684 1.3927 1.4594 1.4722 1.5472 1.1043 1.1057 1.1041 1.1082 1.4305 1.4216 1.0887 1.0929 1.1036 1.0987 1.1038 1.0984 1.0983 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 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 16 11 11 13 12 12 17 14 13 16 10 10 17 3 4 4 4 12 12 21 5 5 5 11 11 23 4 4 7 6 6 13 4 4 6 1 1 8 2 2 5 7 7 8 9 9 9 28 28 29 1 1 1 31 31 32 1 4 4 4 5 5 5 6 7 8 9 9 9 10 11 11 11 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 19 19 19 19 19 19 20 20 20 20 20 20 20 13 15 15 17 26 26 15 18 18 17 19 19 9 12 21 22 21 22 22 11 23 24 23 24 24 7 14 14 13 16 16 6 25 25 8 14 14 5 9 9 8 27 27 28 29 30 29 30 30 31 32 33 32 33 33 100.0507 127.9272 126.3152 105.6048 120.3236 117.0434 122.6316 104.0104 113.1529 119.2613 117.4744 121.9 120.6163 113.8157 114.5704 106.3549 109.3521 108.9089 109.2403 108.213 112.9991 107.3635 110.7581 108.6696 109.2133 107.6644 128.4521 105.8996 125.6444 110.568 133.5265 115.9054 113.917 121.483 124.6 120.1576 120.4203 119.4221 126.2277 119.2476 114.5241 126.607 116.5612 116.8317 109.8966 107.2862 110.0479 110.8026 108.0349 110.7804 109.7513 109.7447 105.1297 109.7744 111.1696 111.1733 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 16 16 16 13 13 13 15 15 15 11 11 15 15 11 11 13 13 17 17 17 26 26 26 12 12 26 26 15 15 14 14 18 18 13 13 18 18 16 16 17 19 10 10 19 19 10 10 10 17 17 17 4 4 4 21 21 21 22 22 22 4 4 7 7 6 6 13 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 16 16 20 20 20 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 12 12 17 17 17 17 14 14 15 15 13 13 18 18 16 16 18 18 10 10 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 8 14 31 32 33 12 21 22 12 21 22 7 14 7 14 6 25 6 25 11 23 24 11 23 24 2 9 2 9 13 16 4 25 4 14 8 27 1 14 7 27 3 3 2 5 2 5 28 29 30 28 29 30 5 23 24 5 23 24 5 23 24 6 16 6 16 1 8 1 -0.0464 179.9417 60.6949 -60.0221 -179.6641 -53.1263 -173.4928 69.8722 132.025 11.6585 -104.9765 4.9853 -175.7032 -179.3225 -0.0111 175.8764 -4.0744 0.0933 -179.8575 128.6796 8.8729 -108.4185 -51.7325 -171.5392 71.1694 -2.3357 177.9388 178.1002 -1.6254 0.1207 -179.9124 -0.132 179.8171 -179.8683 0.9466 -0.4779 179.6422 -179.5191 0.4927 -0.2191 179.6605 -179.7159 -0.8224 176.9998 -3.2539 -1.9086 177.8377 -57.6173 -178.1608 61.2354 121.2419 0.6984 -119.9054 78.7917 -162.1545 -44.9646 -162.2678 -43.214 73.9759 -44.267 74.7868 -168.0233 -0.0684 179.9582 179.268 -0.7054 -0.0265 179.9618 179.9391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.21769999999987 AuxInfo=1/0/N:19,20,12,11,18,15,14,13,16,17,5,7,8,6,10,9,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2,18.1,19.1/rA:33SO1O1NNN2N2N2NN2CCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s5s11;s4s7;s6s13;s4s6;s1s8s14;s2s5s9;s7s8;s9;s1;s11;s11;s12;s12;s15;s5;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.510501 0.000000 9.319650 4.499361 0.000000 4.985886 4.911704 6.618721 0.000000 7.416754 2.304573 3.989372 3.331529 0.000000 3.275093 7.200158 8.474231 2.302827 5.468561 0.000000 4.583069 5.220856 4.962143 2.514035 3.143771 3.644272 0.000000 2.687485 7.655416 6.721597 4.111764 5.500143 3.760184 2.445159 0.000000 9.216815 2.316003 2.187031 5.476308 2.437709 7.628678 4.644239 6.904558 0.000000 8.574851 3.534634 1.192163 5.516154 2.799835 7.454701 4.078507 6.085225 1.351870 0.000000 6.434158 3.579918 6.074848 1.472483 2.515947 3.718548 3.169908 5.265643 4.555030 4.922019 0.000000 7.085704 2.788488 5.455630 2.504281 1.478693 4.633689 3.439123 5.654179 3.791525 4.263689 1.545235 0.000000 4.045183 5.485940 6.150329 1.396971 3.529422 2.331710 1.373846 2.739693 5.464522 5.159672 2.565906 3.218134 0.000000 2.723324 6.885723 7.447346 2.270350 4.920100 1.401311 2.492607 2.397290 6.896247 6.513740 3.710987 4.449547 1.449658 0.000000 4.561549 6.149742 8.034562 1.432197 4.678400 1.338859 3.615559 4.522633 6.891758 6.938326 2.600551 3.639340 2.261258 2.188810 0.000000 1.736782 7.844349 7.639165 3.585923 5.740778 2.591992 2.846312 1.349969 7.482668 6.858655 4.953504 5.540443 2.433021 1.414732 3.590443 0.000000 8.677718 1.219959 3.525634 4.437374 1.393153 6.679675 4.243137 6.648228 1.462785 2.447381 3.337539 2.463868 4.727999 6.160375 5.791921 6.973817 0.000000 3.968110 6.444806 5.364514 3.646525 4.326160 4.108839 1.354665 1.382576 5.544473 4.706483 4.496227 4.728610 2.287445 2.733089 4.475932 2.354792 5.384416 0.000000 10.683619 2.732102 2.739143 6.795430 3.767417 9.009409 6.102898 8.356409 1.490863 2.499330 5.722800 4.971000 6.892365 8.334682 8.190013 8.947459 2.507995 6.987148 0.000000 1.799166 10.498244 9.534687 6.376156 8.322212 4.976361 5.322310 2.932767 9.832445 8.978364 7.749303 8.261512 5.210223 4.141069 6.195944 2.797058 9.533865 4.301444 11.285867 0.000000 7.024402 3.926780 7.020540 2.115540 3.393047 4.001524 4.228276 6.177252 5.330116 5.868470 1.114361 2.191830 3.439841 4.348101 2.702849 5.694111 4.008468 5.524651 6.339796 8.476909 0.000000 6.778625 3.346812 5.542346 2.119994 2.586962 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10.855019 2.308904 3.757028 7.062473 3.900303 9.250498 6.212545 8.379120 2.082324 3.376839 6.062153 4.930573 7.092605 8.506389 8.446445 9.056073 2.550444 7.015298 1.098742 11.246973 6.737078 5.807530 4.646051 5.538589 8.914108 4.455160 6.671514 1.812896 0.000000 10.543522 3.596717 2.703619 7.306058 4.357762 9.342323 6.019471 7.935989 2.121329 2.825560 6.516839 5.651950 7.079439 8.432088 8.706587 8.777783 3.267976 6.584385 1.103798 10.720967 7.359762 6.064933 5.636384 6.352284 9.309869 4.542285 6.062575 1.786255 1.812779 0.000000 2.479852 10.058665 7.986251 6.477016 7.779195 5.366545 5.153494 2.786969 8.817486 7.645591 7.794864 8.081137 5.224466 4.376092 6.473594 3.003909 8.885265 4.024335 10.125887 1.098360 8.537803 8.142129 9.183678 7.760405 7.464299 6.828282 4.355833 10.203098 10.883435 10.412409 0.000000 2.479753 10.199877 7.931926 6.469832 7.908510 5.362144 5.149706 2.777441 8.864298 7.654186 7.766905 8.283330 5.216983 4.369993 6.467593 2.997563 8.997135 4.018676 10.150253 1.098346 8.543568 7.887060 9.374514 8.192091 7.458076 6.914231 4.351553 10.352974 10.943161 10.260134 1.796952 0.000000 2.416482 11.425621 9.468830 7.313388 9.094964 5.760037 6.368218 3.989705 10.268879 9.111461 8.725460 9.269340 6.186739 5.067983 7.025688 3.772408 10.268415 5.341843 11.604565 1.100853 9.366004 9.009065 10.365806 9.006782 7.915176 8.157587 5.793934 11.771637 12.346896 11.815207 1.814271 1.814299 0.000000 0.5629101 0.1581952 0.1250480 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= 223 223 224 224 224 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9584 LenP2D= 30408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.59D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 224 224 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1318.96807844171 -1318.65588123053 0.312197211182 -1319.18997352373 -0.534092293197 -1319.27201631196 -0.082042788233 -1319.30848060627 -0.036464294307 -1319.32432161560 -0.015841009335 -1319.32745919873 -0.003137583130 -1319.32776652650 -0.000307327768 -1319.32780040752 -0.000033881024 -1319.32774127048 0.000059137039 -1319.32774010061 0.000001169875 -1319.32774168982 -0.000001589216 -1319.32774171060 -0.000000020780 -1319.32774179306 -0.000000082461 -1319.32774180263 -0.000000009568 -1319.32774180314 -0.000000000507 -1319.32774180318 -0.000000000043 -1319.32774180323 -0.000000000044 -1319.32774180 18 1.314797191942e+03 -6.350369840424e+03 2.089242697013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47594411e-01 7.59313351e-01 -9.16219124e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026147998 0.033766937 -0.004590905 -0.038060905 0.047487521 0.005867518 -0.051004459 -0.106586633 0.034066034 0.008789479 0.007059685 0.001317038 -0.005053646 -0.000752453 0.007080417 0.008521616 0.003910743 -0.001362050 -0.011423955 0.011371624 -0.002001846 -0.015695510 -0.014638593 0.002566434 -0.036161817 0.030109823 0.003243141 0.082729983 0.088167928 -0.037971115 -0.001504145 0.005375939 0.008338316 -0.010129099 -0.001983753 -0.011156223 0.016441719 -0.006328566 -0.000609131 -0.024749606 0.008569012 0.001652687 -0.008725774 -0.021822326 0.003199528 -0.013342262 0.001057663 0.000901186 0.045948911 -0.043619005 -0.013311998 0.010565901 -0.004292964 -0.000490274 -0.005339423 -0.001387755 0.004670878 0.003741908 -0.031791698 0.002048189 0.004961140 -0.005669413 -0.001702950 0.001818637 0.002170648 -0.008500348 0.005251098 -0.010116426 0.003867445 -0.001471058 0.002110855 0.007140225 -0.000884556 0.003942645 -0.000045896 -0.003376242 -0.002800322 0.002350096 0.001871696 0.006827925 -0.000772394 0.000191452 -0.001575112 -0.001028509 0.007172222 -0.002568962 -0.002997736 0.002884582 -0.001617598 -0.001295762 -0.001198452 0.000674224 -0.001801312 -0.000932928 0.000991056 0.001784848 0.002015494 0.003957352 -0.000455533 0.106586633 0.022028431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1319.35754455347 -1319.35759435213 -0.000049798656 -1319.35758783042 0.000006521705 -1319.35759493353 -0.000007103107 -1319.35759506791 -0.000000134382 -1319.35759512293 -0.000000055016 -1319.35759512645 -0.000000003522 -1319.35759512666 -0.000000000213 -1319.35759512672 -0.000000000052 -1319.35759512671 0.000000000007 -1319.35759513 10 1.314352399890e+03 -6.373344340033e+03 2.101066523918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.111188 -18.794646 -18.751766 -14.123562 -14.092810 -14.083683 -14.035000 -14.026422 -14.023491 -14.023061 -10.043669 -10.001454 -9.997655 -9.992625 -9.985287 -9.979578 -9.963876 -9.959868 -9.936864 -9.926839 -7.712185 -5.735313 -5.729586 -5.722288 -1.057958 -0.980902 -0.976984 -0.922893 -0.883430 -0.867511 -0.850335 -0.833792 -0.750949 -0.727966 -0.713718 -0.691071 -0.652919 -0.634571 -0.613235 -0.600313 -0.596515 -0.547520 -0.532389 -0.518122 -0.496368 -0.494077 -0.467703 -0.464816 -0.449339 -0.447856 -0.435879 -0.430072 -0.417146 -0.403569 -0.398838 -0.391936 -0.390743 -0.383265 -0.371848 -0.369667 -0.363664 -0.361193 -0.353495 -0.352497 -0.339459 -0.328449 -0.305916 -0.289400 -0.262841 -0.259048 -0.249750 -0.249088 -0.238746 -0.229296 -0.223083 -0.213197 -0.198790 -0.115038 -0.095528 -0.064524 -0.032183 -0.007487 -0.005813 0.022036 0.056688 0.062158 0.068827 0.074446 0.080623 0.086714 0.089932 0.102489 0.106023 0.116385 0.123914 0.127460 0.141120 0.142803 0.147638 0.154482 0.160281 0.164114 0.167268 0.171295 0.185645 0.195224 0.198421 0.202372 0.211750 0.214397 0.218254 0.222962 0.232433 0.237155 0.246274 0.246493 0.256732 0.260336 0.265603 0.271080 0.283316 0.290241 0.293887 0.302172 0.307359 0.311773 0.313260 0.321649 0.335249 0.337853 0.349171 0.357289 0.363084 0.377850 0.389402 0.396869 0.408178 0.411666 0.423473 0.438234 0.445839 0.456062 0.465315 0.471880 0.484003 0.494589 0.497172 0.513600 0.530060 0.545584 0.563847 0.574995 0.576134 0.591460 0.596991 0.600215 0.609577 0.616827 0.625009 0.636952 0.653606 0.660592 0.674183 0.698640 0.710423 0.715950 0.729873 0.750660 0.774701 0.791690 0.798339 0.813385 0.830154 0.844305 0.847753 0.860502 0.876423 0.892406 0.899361 0.912848 0.947979 0.963091 0.976522 0.997707 1.005817 1.028796 1.041310 1.061284 1.063675 1.064964 1.075696 1.094880 1.103614 1.121652 1.154270 1.164972 1.189438 1.203279 1.229058 1.242937 1.283135 1.334151 1.387300 1.397463 1.423700 1.448795 1.492219 1.514211 1.648708 1.696167 5.103728 5.123784 5.211619 7.436415 22.336145 22.352049 22.434890 22.480067 22.487628 22.539327 22.540842 22.568987 22.591544 22.697874 31.306884 31.443745 31.453149 31.496069 31.506981 31.518278 31.539921 41.492984 41.531645 191.692865 121.096038 29.116883 29.117874 22.048742 22.044825 22.044142 22.045290 22.044422 22.046917 22.045628 15.959687 15.952666 15.955032 15.955053 15.955883 15.958203 15.951423 15.958223 15.956815 15.956218 18.392788 17.452886 17.461825 17.472234 2.444858 1.816601 2.381971 1.855640 2.407386 1.951326 2.074342 2.099833 1.955327 1.729327 1.793152 1.877986 1.766527 1.802242 1.801317 1.661013 1.785804 1.673481 1.715963 1.472815 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74108 1.22729 0.97849 1.00696 1.09204 0.84328 1.79136 1.79395 1.80930 0.21196 0.21111 0.20935 0.60910 0.64856 0.83587 0.37006 0.43760 0.89373 1.13252 0.85921 0.97248 0.85431 1.12813 1.17547 1.07758 0.31665 0.37614 0.40264 1.13273 0.85888 0.98989 0.93115 1.36899 0.94536 0.98022 0.46083 0.22555 0.36080 1.15923 0.83097 0.83220 0.69994 0.98424 0.97397 1.12152 0.08780 0.07069 0.40919 1.15912 0.83116 0.82214 0.72254 0.98534 0.99809 1.14276 0.12998 0.18624 0.43445 1.15986 0.83021 0.89369 0.77649 1.09999 0.91897 0.87536 0.19569 0.00889 0.28730 1.15967 0.83039 0.87579 0.75689 1.13819 0.91945 0.89823 0.30858 -0.07505 0.32337 1.15971 0.83035 0.88093 0.75214 0.97296 1.09496 0.87141 -0.05983 0.18356 0.30486 1.15943 0.83074 0.84906 0.71011 0.93969 0.96694 1.10574 0.06399 0.13447 0.39258 1.16044 0.82964 0.95395 0.86868 1.04077 0.86879 0.78926 0.19643 0.01998 0.22118 1.17432 0.81424 0.73616 0.64169 0.75885 0.93114 0.94833 0.03280 0.13418 0.16825 1.17427 0.81429 0.72965 0.64410 0.94296 0.80345 0.90378 0.13519 0.07953 0.14367 1.17426 0.81406 0.76687 0.24629 0.91410 0.84643 0.83864 0.04903 -0.06719 0.20626 1.17425 0.81394 0.75785 0.36575 0.89442 0.88092 0.85135 0.00082 -0.06964 0.21997 1.17443 0.81415 0.78187 0.42931 0.80617 0.94670 0.80972 0.11009 0.13458 0.21264 1.17442 0.81396 0.74959 0.68886 0.88576 0.90076 0.76941 0.00152 0.13094 0.24973 1.17448 0.81448 0.79749 0.11600 0.88233 0.82635 0.78829 0.07278 0.05232 0.14930 1.17446 0.81418 0.78357 0.48038 0.86417 0.94184 0.75098 0.17868 0.17143 0.19645 1.17421 0.81441 0.73469 0.69918 0.77512 0.96659 0.96074 0.10937 0.18230 0.20942 1.17428 0.81432 0.72892 0.81226 0.94725 0.77504 0.96917 0.21275 0.12553 0.26140 0.51194 0.27400 0.50844 0.23845 0.50504 0.22971 0.51029 0.25709 0.51119 0.21457 0.45170 0.08748 0.51222 0.21665 0.50560 0.23997 0.50121 0.22344 0.50580 0.24112 0.50496 0.21093 0.50485 0.21037 0.50572 0.24938 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 S O O N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H 0.288901 -0.295119 -0.254406 -0.169747 -0.411821 -0.046447 -0.135513 0.008948 -0.152757 0.050858 -0.339960 -0.370900 0.211236 0.110374 -0.219660 -0.364950 0.326170 -0.356130 -0.626036 -0.820922 0.214061 0.253105 0.265257 0.232619 0.274234 0.460822 0.271133 0.254425 0.275351 0.253086 0.284101 0.284788 0.244899 0.00000 6.23462588e-02 8.51944858e-01 1.60435983e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1585 2.1654 0.0408 2.1716 -131.8281 -118.4374 -123.6171 -9.6892 -1.6874 3.2906 -7.2005 6.1901 1.0104 -9.6892 -1.6874 3.2906 -112.9067 50.3964 -55.8340 -30.6978 -143.7304 0.3750 -56.0556 -10.9608 -29.7722 -7.2235 -7831.2089 -2211.8795 -236.3914 -306.6218 -59.0665 -276.8845 156.8280 24.7446 110.3343 -1780.6378 -1415.9321 -436.0621 50.8918 41.0154 -59.6039 0 -1319.3575951 6.486E-9 4.952E-5 -5.3534067,4.6021836,0.7512231,-7.2036893,-1.2545099,2.4465026 C01 [X(C10H13N7O2S1)] 0.0623463 0.8519449 0.0160436 @ -0.000040064 0.000035988 -0.000008584 0.000000529 -0.000025258 -0.000018347 0.000005274 0.000155266 -0.000071264 -0.000049439 -0.000119380 -0.000082210 -0.000024272 0.000116670 -0.000048410 -0.000014401 -0.000039694 -0.000116184 0.000047981 0.000055065 0.000024823 -0.000074443 -0.000003409 -0.000029686 0.000032047 -0.000018877 -0.000060997 -0.000034678 -0.000089129 0.000095142 -0.000002264 -0.000035090 -0.000066982 0.000042540 0.000030974 0.000066945 0.000023403 0.000044857 -0.000023203 -0.000015834 0.000068354 0.000038266 0.000008463 0.000061096 0.000151910 0.000084212 -0.000027132 0.000041880 -0.000063453 0.000017361 0.000042003 0.000007856 -0.000033366 0.000038031 -0.000008167 -0.000039107 0.000077182 0.000008754 -0.000043359 0.000000838 -0.000029927 -0.000012899 -0.000004156 0.000026089 -0.000002642 0.000012364 0.000013574 0.000029365 -0.000005499 -0.000027447 -0.000012015 -0.000016896 -0.000011710 0.000001635 0.000003714 0.000087822 -0.000154268 0.000040109 0.000003307 0.000004610 -0.000015819 -0.000015154 0.000012503 -0.000006213 -0.000007842 0.000019350 -0.000024919 0.000025036 -0.000019144 -0.000028057 -0.000005742 0.000009893 -0.000005377 -0.000006640 0.000010446 0.000002732 0.000014590 0.000001336 -0.000003135 282.21769999999987 AuxInfo=1/0/N:19,20,12,11,18,15,14,13,16,17,5,7,8,6,10,9,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2,18.1,19.1/rA:33SO1O1NNN2N2N2NN2CCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s5s11;s4s7;s6s13;s4s6;s1s8s14;s2s5s9;s7s8;s9;s1;s11;s11;s12;s12;s15;s5;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000253993 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H13N7O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.21769999999987 0 1 AuxInfo=1/0/N:19,20,12,11,18,15,14,13,16,17,5,7,8,6,10,9,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2,18.1,19.1/rA:33SO1O1NNN2N2N2NN2CCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s5s11;s4s7;s6s13;s4s6;s1s8s14;s2s5s9;s7s8;s9;s1;s11;s11;s12;s12;s15;s5;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18276.inp" -scrdir="/scratch/" chk=000253993-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 000253993 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 32 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000164 0.000050 0.038727 0.009816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.469670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.5678073803 234 544 234 77 77 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 33 33 33 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 0 282.21769999999987 AuxInfo=1/0/N:19,20,12,11,18,15,14,13,16,17,5,7,8,6,10,9,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2,18.1,19.1/rA:33SO1O1NNN2N2N2NN2CCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s5s11;s4s7;s6s13;s4s6;s1s8s14;s2s5s9;s7s8;s9;s1;s11;s11;s12;s12;s15;s5;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.621689 0.000000 8.511014 4.593804 0.000000 5.054487 5.253799 6.419991 0.000000 7.277532 2.348120 3.950510 3.228806 0.000000 3.346167 7.521487 8.035309 2.307217 5.381087 0.000000 4.653701 5.095375 4.405791 2.484450 2.771387 3.641710 0.000000 2.755380 7.479496 5.774154 4.095495 5.172390 3.774856 2.440453 0.000000 8.831255 2.353665 2.242141 5.463821 2.377012 7.497472 4.219433 6.307392 0.000000 7.870088 3.588452 1.282550 5.252139 2.669832 7.009520 3.451513 5.220206 1.392731 0.000000 6.513874 4.084124 6.174452 1.482614 2.514065 3.725384 3.158220 5.261867 4.773292 4.932422 0.000000 7.211472 2.865899 5.413165 2.549433 1.467236 4.766639 3.266680 5.573032 3.753012 4.130954 1.547194 0.000000 4.103064 5.614772 5.713876 1.396631 3.316040 2.331635 1.362235 2.719251 5.234890 4.678888 2.587321 3.199988 0.000000 2.805157 7.025278 6.865387 2.256425 4.729874 1.406068 2.484569 2.407106 6.609548 5.934758 3.709193 4.487771 1.430472 0.000000 4.629991 6.556350 7.755387 1.408225 4.613336 1.343793 3.570597 4.504331 6.870420 6.618181 2.579575 3.763842 2.234234 2.167413 0.000000 1.803291 7.847269 6.845762 3.577685 5.499657 2.598309 2.850617 1.365842 7.040287 6.122277 4.959239 5.546864 2.417458 1.421608 3.577246 0.000000 8.559342 1.266393 3.573316 4.546196 1.365820 6.737242 3.955245 6.297561 1.459438 2.438268 3.625189 2.458006 4.650216 6.070181 5.925113 6.766053 0.000000 4.028192 6.206368 4.498193 3.628249 3.954228 4.115005 1.363242 1.368407 4.941140 3.864376 4.494464 4.582298 2.274741 2.733441 4.445391 2.359067 4.993973 0.000000 10.258852 2.832886 2.689757 6.877769 3.742049 8.954004 5.670893 7.679257 1.472245 2.504849 6.064333 5.000637 6.699125 8.075320 8.284516 8.475851 2.546767 6.312573 0.000000 1.882941 10.351930 8.391012 6.402397 8.028545 5.069640 5.297677 2.897337 9.168501 8.012999 7.775507 8.263697 5.206175 4.197422 6.261135 2.825328 9.184134 4.243502 10.504745 0.000000 7.055257 4.598902 7.217425 2.083223 3.427223 3.953618 4.187165 6.137774 5.670598 5.962492 1.104346 2.172741 3.418993 4.298404 2.638062 5.655038 4.398897 5.492293 6.878041 8.476771 0.000000 6.868726 4.039726 5.921419 2.123005 2.658759 4.247086 3.334902 5.478434 4.574018 4.750853 1.105694 2.178035 2.973440 4.129924 3.191578 5.286100 3.566673 4.636071 5.784490 8.043013 1.790372 0.000000 8.278496 2.373859 5.897672 3.454432 2.082955 5.673080 4.328176 6.668545 3.943162 4.646358 2.169443 1.104092 4.262370 5.526655 4.546917 6.632564 2.495427 5.645628 4.956753 9.364197 2.386122 2.596340 0.000000 6.966200 3.514958 5.846469 2.703549 2.129207 4.610761 3.427302 5.483947 4.327746 4.588090 2.179558 1.108217 3.257544 4.371060 3.718973 5.391324 3.120298 4.619454 5.585320 8.034565 2.595169 3.082798 1.785982 0.000000 5.499565 6.881689 8.597305 2.183988 5.193613 2.156997 4.568440 5.588569 7.510138 7.415440 2.868211 4.119534 3.271629 3.226546 1.088725 4.614600 6.427910 5.515672 8.870736 7.217424 2.481841 3.483423 4.689682 4.085354 0.000000 6.451358 3.287972 3.518506 3.022826 1.049138 4.936671 1.834575 4.195082 2.576109 2.283079 2.783746 2.157136 2.680772 4.067118 4.402786 4.653154 2.124038 2.932565 4.045429 7.077569 3.836337 2.884431 3.016858 2.604533 5.165338 0.000000 4.856657 6.222264 3.717641 4.549742 4.164879 5.206714 2.094078 2.101652 4.598500 3.343775 5.212249 5.075357 3.267010 3.826041 5.482510 3.330503 4.963814 1.092868 5.848120 4.702675 6.265724 5.260726 6.073394 5.159884 6.536921 3.126013 0.000000 10.580264 3.591065 2.665758 7.530946 4.380019 9.513338 6.116264 7.937783 2.119311 2.799420 6.829620 5.660541 7.229955 8.555831 8.929688 8.832862 3.274200 6.596464 1.103646 10.681350 7.665926 6.658582 5.678722 6.080305 9.568913 4.581768 6.009854 0.000000 10.855018 2.308903 3.757028 7.062472 3.900302 9.250498 6.212545 8.379120 2.082323 3.376839 6.062152 4.930572 7.092604 8.506388 8.446445 9.056073 2.550444 7.015298 1.098741 11.246973 6.737078 5.807530 4.646050 5.538588 8.914107 4.455160 6.671514 1.812896 0.000000 10.543521 3.596717 2.703619 7.306057 4.357762 9.342323 6.019471 7.935989 2.121329 2.825560 6.516839 5.651950 7.079438 8.432088 8.706587 8.777783 3.267976 6.584385 1.103798 10.720967 7.359762 6.064933 5.636384 6.352283 9.309869 4.542286 6.062574 1.786254 1.812779 0.000000 2.479852 10.058665 7.986251 6.477015 7.779195 5.366545 5.153494 2.786969 8.817486 7.645591 7.794863 8.081137 5.224466 4.376092 6.473594 3.003908 8.885265 4.024335 10.125887 1.098360 8.537802 8.142128 9.183677 7.760405 7.464299 6.828281 4.355833 10.203097 10.883434 10.412409 0.000000 2.479754 10.199878 7.931925 6.469832 7.908510 5.362145 5.149707 2.777441 8.864298 7.654186 7.766905 8.283330 5.216984 4.369994 6.467594 2.997563 8.997136 4.018676 10.150253 1.098346 8.543568 7.887060 9.374515 8.192091 7.458077 6.914231 4.351554 10.352973 10.943161 10.260134 1.796952 0.000000 2.416483 11.425622 9.468829 7.313388 9.094963 5.760037 6.368218 3.989706 10.268879 9.111461 8.725460 9.269341 6.186740 5.067983 7.025688 3.772408 10.268416 5.341844 11.604566 1.100853 9.366005 9.009065 10.365807 9.006783 7.915177 8.157587 5.793935 11.771637 12.346896 11.815207 1.814271 1.814300 0.000000 C10H13N7O2S 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 0 282.21769999999987 AuxInfo=1/0/N:19,20,12,11,18,15,14,13,16,17,5,7,8,6,10,9,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,15.2,18.1,19.1/rA:33SO1O1NNN2N2N2NN2CCC3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;s3s9;s4;s5s11;s4s7;s6s13;s4s6;s1s8s14;s2s5s9;s7s8;s9;s1;s11;s11;s12;s12;s15;s5;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5629102 0.1581952 0.1250480 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= 11325 NPrTT= 57749 LenC2= 9584 LenP2D= 30408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.59D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 224 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1318.97321336231 -1319.02403043178 -0.050817069471 -1319.07123331000 -0.047202878223 -1318.34465211778 0.726581192220 -1319.30459509063 -0.959942972846 -1319.33129966682 -0.026704576190 -1319.35310610630 -0.021806439483 -1319.35668181233 -0.003575706035 -1319.35752519204 -0.000843379707 -1319.35755086911 -0.000025677071 -1319.35757730832 -0.000026439210 -1319.35757531711 0.000001991210 -1319.35757771136 -0.000002394243 -1319.35757770217 0.000000009180 -1319.35757781738 -0.000000115210 -1319.35757783570 -0.000000018311 -1319.35757783624 -0.000000000544 -1319.35757783631 -0.000000000071 -1319.35757783631 0.000000000002 -1319.35757784 19 1.314352452681e+03 -6.373344466431e+03 2.101066628534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500069. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 5.64D+02 1.49D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 4.18D+02 6.58D+00. 99 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.40D+00 1.68D-01. 99 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.58D-03 4.08D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 3.74D-07 1.22D-04. 19 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 5.54D-11 7.39D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 5.03D-15 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.508 23.014 221.470 -5.325 0.439 89.920 481.962 64.849 483.167 -10.026 7.143 144.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2361.400S 2018-02-14T19:25:39.000+01:00 -88.11119 -18.79465 -18.75176 -14.12356 -14.09281 -14.08369 -14.03499 -14.02641 -14.02349 -14.02305 -10.04367 -10.00146 -9.99766 -9.99262 -9.98528 -9.97958 -9.96388 -9.95987 -9.93686 -9.92684 -7.71219 -5.73531 -5.72959 -5.72229 -1.05796 -0.98090 -0.97698 -0.92289 -0.88343 -0.86751 -0.85033 -0.83379 -0.75095 -0.72797 -0.71372 -0.69107 -0.65292 -0.63457 -0.61323 -0.60032 -0.59651 -0.54752 -0.53239 -0.51812 -0.49637 -0.49408 -0.46770 -0.46482 -0.44934 -0.44786 -0.43588 -0.43007 -0.41715 -0.40357 -0.39884 -0.39193 -0.39074 -0.38326 -0.37185 -0.36967 -0.36366 -0.36119 -0.35349 -0.35250 -0.33946 -0.32845 -0.30592 -0.28940 -0.26284 -0.25905 -0.24975 -0.24909 -0.23874 -0.22929 -0.22308 -0.21320 -0.19879 -0.11504 -0.09553 -0.06452 -0.03218 -0.00749 -0.00581 0.02204 0.05669 0.06216 0.06883 0.07445 0.08063 0.08672 0.08993 0.10250 0.10602 0.11638 0.12391 0.12747 0.14112 0.14281 0.14764 0.15448 0.16028 0.16413 0.16727 0.17128 0.18565 0.19525 0.19842 0.20238 0.21176 0.21441 0.21824 0.22295 0.23242 0.23716 0.24628 0.24649 0.25673 0.26034 0.26562 0.27107 0.28332 0.29025 0.29388 0.30216 0.30735 0.31176 0.31325 0.32166 0.33524 0.33787 0.34917 0.35727 0.36308 0.37785 0.38940 0.39686 0.40818 0.41169 0.42346 0.43823 0.44584 0.45606 0.46533 0.47186 0.48402 0.49460 0.49718 0.51361 0.53005 0.54559 0.56384 0.57500 0.57613 0.59146 0.59699 0.60022 0.60957 0.61683 0.62501 0.63697 0.65360 0.66061 0.67419 0.69865 0.71041 0.71596 0.72988 0.75065 0.77471 0.79171 0.79835 0.81338 0.83016 0.84431 0.84775 0.86050 0.87642 0.89241 0.89935 0.91285 0.94797 0.96309 0.97652 0.99769 1.00582 1.02881 1.04132 1.06129 1.06367 1.06497 1.07568 1.09489 1.10360 1.12164 1.15428 1.16498 1.18944 1.20328 1.22905 1.24293 1.28316 1.33417 1.38731 1.39749 1.42368 1.44878 1.49224 1.51419 1.64874 1.69617 5.10373 5.12379 5.21162 7.43641 22.33614 22.35205 22.43489 22.48007 22.48763 22.53933 22.54085 22.56899 22.59154 22.69787 31.30688 31.44374 31.45315 31.49607 31.50699 31.51828 31.53992 41.49298 41.53165 191.69286 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 S O O N N N N N N N C C C C C C C C C C H H H H H H H H H H H H H 0.288941 -0.295156 -0.254399 -0.169765 -0.411827 -0.046439 -0.135469 0.008963 -0.152790 0.050899 -0.339840 -0.370887 0.211133 0.110301 -0.219719 -0.364953 0.326214 -0.356069 -0.626031 -0.820935 0.214027 0.253083 0.265253 0.232604 0.274259 0.460792 0.271144 0.254436 0.275340 0.253087 0.284117 0.284787 0.244900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N N N N N N C C C C C C C C C C 0.288941 -0.295156 -0.254399 -0.169765 0.048965 -0.046439 -0.135469 0.008963 -0.152790 0.050899 0.127270 0.126970 0.211133 0.110301 0.054540 -0.364953 0.326214 -0.084924 0.156832 -0.007131 0.00000 -1.08361587e-01 8.40029233e-01 -1.12874458e-01 2.61507662e+02 2.30144416e+01 2.21469786e+02 -5.32451196e+00 4.39293643e-01 8.99204217e+01 -4.4012 -0.8527 0.0008 0.0015 0.0018 2.9092 20.5342 32.4108 44.0917 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5261 32.3876 44.0828 58.0821 81.3366 97.4839 102.5751 110.3534 132.1748 142.8834 147.3816 170.8606 202.6926 219.9941 229.1225 255.1905 265.7073 287.6073 320.7767 346.8215 390.4208 409.9554 436.1429 458.6832 496.0095 506.2652 537.9016 563.8530 626.2081 637.4611 652.5599 663.0833 688.0718 707.2988 750.4962 788.9631 814.2178 833.1288 836.6973 876.0415 902.0708 921.3246 931.8174 975.9337 979.3981 993.4311 1006.0307 1047.7973 1077.7492 1105.5219 1117.1128 1128.8827 1154.5956 1178.1310 1195.3272 1221.6863 1237.2472 1266.1900 1287.1782 1294.8516 1300.4348 1328.2883 1346.1871 1350.0128 1353.3566 1360.5691 1376.3553 1391.3107 1411.9588 1432.2955 1434.2447 1448.0293 1463.6776 1465.8299 1471.9381 1473.2851 1515.2202 1537.5580 1545.7151 1648.7448 2985.7451 3004.6712 3011.1119 3028.1906 3062.1466 3076.0675 3079.7815 3088.7468 3147.9603 3153.8843 3160.8485 3181.1911 3227.2943 6.0278 7.0961 7.5875 4.2724 3.7150 3.0084 4.4956 1.3615 4.5178 1.9893 1.9063 4.5867 5.8237 4.1353 5.2451 4.9210 5.0732 5.0748 3.9254 3.1876 5.9551 10.6478 5.4130 4.1004 3.7504 5.9830 4.6096 6.8581 7.5948 4.9003 6.2056 6.7940 4.6890 11.4648 5.1156 5.6228 5.7608 1.8243 5.5000 2.5921 6.1977 2.7522 1.4160 2.0093 1.1876 1.3118 1.3351 2.4363 3.3904 5.6578 1.3279 4.1948 3.1816 2.6175 2.3005 2.9753 1.2929 1.8060 3.9902 6.9848 3.2846 1.6761 1.1455 6.0563 1.9723 1.3829 3.5490 1.7119 1.1866 2.2313 1.0522 1.0552 1.0442 1.1871 1.0705 1.3211 3.0415 2.5030 7.0348 9.5765 1.0662 1.0336 1.0603 1.0282 1.0953 1.1001 1.0942 1.1008 1.1009 1.1044 1.1056 1.0933 1.0985 0.0015 0.0044 0.0087 0.0085 0.0145 0.0168 0.0279 0.0098 0.0465 0.0239 0.0244 0.0789 0.1410 0.1179 0.1622 0.1888 0.2110 0.2473 0.2380 0.2259 0.5348 1.0544 0.6067 0.5083 0.5436 0.9035 0.7858 1.2847 1.7547 1.1732 1.5570 1.7600 1.3080 3.3793 1.6976 2.0621 2.2502 0.7461 2.2686 1.1721 2.9714 1.3764 0.7244 1.1275 0.6712 0.7628 0.7961 1.5759 2.3203 4.0741 0.9764 3.1496 2.4989 2.1405 1.9366 2.6164 1.1661 1.7059 3.8951 6.8999 3.2727 1.7424 1.2231 6.5033 2.1283 1.5083 3.9611 1.9524 1.3938 2.6970 1.2752 1.3036 1.3180 1.5028 1.3665 1.6895 4.1142 3.4863 9.9029 15.3379 5.6003 5.4980 5.6641 5.5551 6.0509 6.1332 6.1147 6.1875 6.4277 6.4722 6.5079 6.5191 6.7412 0.2373 0.8209 0.8032 0.2736 6.5851 8.8099 0.6788 0.3157 0.4841 2.8946 4.9081 12.4618 1.3400 3.0769 3.1281 1.3849 6.2548 5.1666 8.3493 17.1818 1.2132 2.4759 0.8812 5.1602 2.2062 1.0384 1.1174 15.9544 0.8798 16.3718 2.5520 1.2771 10.5079 16.1537 14.5261 4.6267 26.3993 23.2989 59.2379 1.2632 99.7868 145.4173 18.1974 103.6872 8.8340 1.1023 79.7544 26.3327 46.6891 18.8264 0.5843 70.2152 103.2714 76.9055 28.7032 45.9795 16.7069 54.7618 71.3045 95.2996 94.5351 33.7553 4.6738 66.1856 62.7344 1.6207 7.0883 40.5154 33.8012 21.6972 14.9557 30.9615 20.4437 32.1558 34.0008 14.1171 760.6462 115.2593 54.4499 296.9648 34.7792 21.6103 22.1784 22.7278 584.0449 212.3828 322.6378 14.7367 0.2585 6.9397 8.6269 6.6081 0.0366 16 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.03 0.15 0.00 -0.04 0.17 -0.07 0.01 -0.02 -0.01 0.03 -0.06 -0.01 0.04 -0.12 0.00 0.01 0.13 0.01 0.02 -0.23 0.04 0.00 -0.14 -0.03 -0.02 0.08 -0.05 0.02 -0.06 -0.02 0.03 -0.11 0.01 0.05 -0.13 0.00 0.02 -0.11 0.01 0.01 0.01 -0.02 0.02 0.09 0.02 -0.01 -0.01 -0.01 -0.01 0.05 0.03 0.01 -0.24 -0.03 -0.07 0.24 0.06 -0.04 0.07 -0.02 0.03 -0.13 -0.06 0.01 -0.12 0.01 0.05 -0.17 0.04 0.08 -0.12 -0.03 0.02 0.15 -0.01 0.06 -0.19 0.04 0.01 -0.34 -0.15 -0.08 0.27 -0.02 -0.09 0.32 0.07 -0.07 0.26 0.15 -0.08 0.00 -0.02 0.02 0.00 0.07 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