Gaussian 09 GINC-KIMIK2080 CBGUSER 000145352 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.26909999999992 0 1 AuxInfo=1/0/N:6,7,14,15,12,13,10,11,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27SSCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;;s8;s4s8;s5s9;s8;s9;s12;s13s14;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22197.inp" -scrdir="/scratch/" chk=000145352.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145352 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 32 32 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 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 3 4 3 5 6 7 5 10 11 16 17 18 19 20 21 9 10 12 11 13 22 23 14 24 15 25 15 26 27 1.8365 1.7749 1.8364 1.7749 1.5302 1.5287 1.3919 1.3947 1.3948 1.0969 1.097 1.097 1.0969 1.0969 1.0969 1.4166 1.4048 1.4044 1.4048 1.4043 1.0885 1.0885 1.3951 1.0881 1.395 1.0881 1.3915 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 6 1 1 5 2 2 4 3 3 3 16 16 17 3 3 3 19 19 20 9 9 10 8 8 11 4 4 8 5 5 9 8 8 14 9 9 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 2 6 7 6 7 7 5 10 10 4 11 11 16 17 18 17 18 18 19 20 21 20 21 21 10 12 12 11 13 13 8 22 22 9 23 23 14 24 24 15 25 25 15 26 26 14 27 27 96.8165 96.8171 110.2067 108.86 109.028 108.8602 109.0306 110.8499 117.163 122.5414 120.2918 117.1629 122.5378 120.2954 112.3295 111.2732 111.2716 107.5191 107.5238 106.6474 111.3139 111.3069 112.195 106.6658 107.5441 107.5456 119.4731 119.2356 121.2912 119.473 119.2376 121.2894 120.2348 119.8549 119.9103 120.2312 119.8532 119.9155 120.7183 120.5367 118.745 120.7199 120.5385 118.7416 120.0421 119.9455 120.0124 120.0465 119.9465 120.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 5 5 5 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 1 1 10 10 1 1 5 5 2 2 4 4 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 8 8 24 24 9 9 25 25 12 12 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 4 4 3 3 3 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 6 7 5 10 1 6 7 4 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 11 2 11 8 22 8 22 9 23 9 23 11 13 11 13 4 22 4 22 14 24 14 24 5 23 5 23 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 12.8265 -106.4965 132.4618 -8.2026 172.499 -12.8295 106.4934 -132.4632 8.2133 -172.5005 60.0828 -179.3108 -60.5286 -60.0764 60.5301 179.3123 -179.9985 -59.392 59.3902 60.3936 179.2491 -60.1802 -179.245 -60.3895 60.1813 -59.4247 59.4307 -179.9985 -0.0072 -179.3103 179.3078 0.0048 179.4667 -0.5383 0.1896 -179.8154 -179.4636 0.5511 -0.1991 179.8156 -0.0047 -179.9354 179.9259 -0.0048 -0.188 179.817 179.8829 -0.1121 0.0285 -179.9863 179.9578 -0.057 0.1974 -179.8172 -179.8734 0.112 -0.0237 179.98 -179.9531 0.0506 -0.0239 179.9868 179.9907 0.0013 0.0288 -179.9854 -179.9749 0.011 -0.0049 -179.9908 179.9845 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36934 LenC2= 6740 LenP2D= 21764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.58D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00386 0.00938 0.01677 0.01838 0.01942 0.01978 0.01979 0.02001 0.02061 0.02089 0.02091 0.02094 0.02096 0.02166 0.02170 0.02183 0.02218 0.04741 0.05534 0.05558 0.05680 0.05722 0.07707 0.08510 0.12424 0.14293 0.15934 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16007 0.16068 0.16173 0.19634 0.19856 0.22000 0.22433 0.23067 0.23337 0.23816 0.24332 0.24587 0.24984 0.27601 0.27791 0.29013 0.30007 0.33994 0.34019 0.34022 0.34026 0.34041 0.34283 0.34982 0.35012 0.35035 0.35078 0.35269 0.35371 0.37962 0.41278 0.41893 0.42736 0.43901 0.44540 0.45776 0.45803 0.45828 0.46503 0.50118 RFO step: Lambda=-1.00485394D-07. 1 2 3 0.00224087 0.00000287 0.00000000 0.00001073 0.00001066 0.00001066 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 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 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 3.63542 3.45000 3.63542 3.45000 2.90132 2.89888 2.71974 2.63225 2.63225 2.08433 2.08992 2.08992 2.08914 2.08914 2.08235 2.73998 2.71259 2.70853 2.71259 2.70853 2.07040 2.07040 2.64146 2.07221 2.64146 2.07221 2.70444 2.07013 2.07013 1.65115 1.65115 1.83913 1.91634 1.90056 1.91634 1.90056 1.98511 2.03076 2.14982 2.10188 2.03076 2.14982 2.10188 1.94281 1.92120 1.92120 1.88990 1.88990 1.89783 1.92195 1.92195 1.94230 1.87976 1.89826 1.89826 2.08030 2.07691 2.12595 2.08030 2.07691 2.12595 2.10089 2.10203 2.08026 2.10089 2.10203 2.08027 2.10747 2.07612 2.09959 2.10747 2.07612 2.09959 2.09881 2.09704 2.08734 2.09881 2.09704 2.08734 0.57286 -1.48987 2.60938 -0.37543 2.80684 -0.57286 1.48987 -2.60938 0.37543 -2.80685 1.00713 3.10284 -1.08858 -1.00713 1.08858 -3.10284 3.14159 -1.04588 1.04588 1.10794 -3.10484 -0.99845 3.10484 -1.10795 0.99845 -1.03520 1.03520 3.14159 0.00000 -3.10210 3.10210 0.00000 3.08289 -0.05786 -0.01642 3.12601 -3.08289 0.05786 0.01642 -3.12601 0.00000 3.13382 -3.13381 0.00000 0.01622 -3.12621 -3.13338 0.00738 -0.00175 3.14144 -3.13535 0.00784 -0.01622 3.12620 3.13338 -0.00738 0.00174 -3.14144 3.13535 -0.00784 0.00177 -3.13931 -3.14144 0.00067 -0.00177 3.13931 3.14144 -0.00067 0.00000 -3.14108 3.14108 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 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 -0.00027 0.00008 -0.00027 0.00008 -0.00006 0.00012 0.00013 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00012 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00066 -0.00066 -0.00035 0.00012 0.00014 0.00012 0.00014 -0.00018 -0.00023 0.00021 0.00002 -0.00023 0.00021 0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00008 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00241 0.00241 0.00246 -0.00150 -0.00154 -0.00241 -0.00241 -0.00246 0.00150 0.00154 -0.00014 -0.00017 -0.00012 0.00015 0.00012 0.00017 0.00000 -0.00003 0.00003 0.00015 0.00011 0.00013 -0.00011 -0.00015 -0.00013 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00014 -0.00019 0.00011 -0.00022 -0.00014 0.00019 -0.00011 0.00022 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00022 -0.00010 0.00022 -0.00003 -0.00010 -0.00003 -0.00010 0.00011 -0.00022 0.00010 -0.00022 0.00003 0.00010 0.00003 0.00010 0.00003 -0.00002 0.00010 0.00005 -0.00003 0.00002 -0.00010 -0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00011 0.00007 -0.00011 0.00007 0.00010 -0.00003 0.00004 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 0.00000 -0.00006 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00010 -0.00004 0.00003 -0.00004 0.00003 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00009 -0.00009 0.00004 0.00005 0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00010 0.00003 -0.00013 0.00000 -0.00001 -0.00010 -0.00003 0.00013 0.00004 0.00003 0.00005 -0.00004 -0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00005 -0.00010 -0.00008 0.00010 0.00005 0.00008 0.00003 -0.00003 0.00000 0.00000 -0.00015 0.00015 0.00000 -0.00004 0.00022 -0.00020 0.00006 0.00004 -0.00022 0.00021 -0.00006 0.00000 -0.00016 0.00016 0.00000 0.00020 -0.00006 0.00004 -0.00022 0.00011 0.00003 0.00027 0.00019 -0.00020 0.00006 -0.00004 0.00022 -0.00011 -0.00003 -0.00027 -0.00019 -0.00011 -0.00004 -0.00003 0.00004 0.00011 0.00004 0.00003 -0.00004 0.00000 0.00007 -0.00007 0.00000 -0.00037 0.00014 -0.00037 0.00014 0.00004 0.00010 0.00016 -0.00006 -0.00006 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00006 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00062 -0.00062 -0.00022 0.00007 0.00016 0.00007 0.00016 -0.00024 -0.00022 0.00023 0.00000 -0.00022 0.00023 0.00000 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00008 -0.00010 -0.00010 0.00007 0.00002 0.00006 0.00006 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00241 0.00242 0.00256 -0.00149 -0.00168 -0.00241 -0.00242 -0.00256 0.00149 0.00168 -0.00009 -0.00013 -0.00006 0.00009 0.00006 0.00013 0.00000 -0.00003 0.00003 0.00009 -0.00001 0.00004 0.00001 -0.00009 -0.00004 0.00005 -0.00005 0.00000 0.00000 -0.00019 0.00019 0.00000 0.00009 0.00003 -0.00010 -0.00016 -0.00010 -0.00003 0.00010 0.00017 0.00000 -0.00016 0.00016 0.00000 0.00010 0.00016 -0.00006 0.00000 0.00008 -0.00007 0.00024 0.00009 -0.00010 -0.00016 0.00006 0.00000 -0.00008 0.00007 -0.00024 -0.00009 -0.00008 -0.00006 0.00007 0.00010 0.00008 0.00006 -0.00007 -0.00010 0.00000 0.00002 -0.00002 0.00000 3.63505 3.45014 3.63505 3.45014 2.90135 2.89898 2.71990 2.63220 2.63220 2.08433 2.08990 2.08990 2.08911 2.08911 2.08236 2.74004 2.71260 2.70851 2.71260 2.70851 2.07040 2.07040 2.64147 2.07222 2.64147 2.07222 2.70443 2.07013 2.07013 1.65052 1.65052 1.83891 1.91641 1.90072 1.91641 1.90072 1.98488 2.03054 2.15005 2.10188 2.03054 2.15005 2.10188 1.94275 1.92118 1.92118 1.88991 1.88991 1.89790 1.92185 1.92185 1.94237 1.87978 1.89832 1.89832 2.08030 2.07689 2.12596 2.08030 2.07690 2.12596 2.10088 2.10203 2.08027 2.10088 2.10203 2.08027 2.10749 2.07610 2.09960 2.10749 2.07610 2.09960 2.09880 2.09701 2.08737 2.09880 2.09701 2.08737 0.57528 -1.48745 2.61195 -0.37692 2.80517 -0.57527 1.48745 -2.61195 0.37692 -2.80517 1.00704 3.10271 -1.08864 -1.00704 1.08864 -3.10272 3.14159 -1.04592 1.04591 1.10804 -3.10485 -0.99840 3.10484 -1.10804 0.99840 -1.03515 1.03515 3.14159 0.00000 -3.10229 3.10229 0.00000 3.08298 -0.05783 -0.01652 3.12585 -3.08299 0.05783 0.01652 -3.12585 0.00000 3.13366 -3.13366 0.00000 0.01631 -3.12604 -3.13344 0.00738 -0.00166 3.14137 -3.13511 0.00792 -0.01632 3.12604 3.13344 -0.00739 0.00166 -3.14137 3.13510 -0.00792 0.00168 -3.13936 -3.14137 0.00077 -0.00168 3.13936 3.14136 -0.00077 0.00000 -3.14105 3.14105 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.009283 0.002242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.796574e-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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 3 4 3 5 6 7 5 10 11 16 17 18 19 20 21 9 10 12 11 13 22 23 14 24 15 25 15 26 27 1.9238 1.8257 1.9238 1.8257 1.5353 1.534 1.4392 1.3929 1.3929 1.103 1.1059 1.1059 1.1055 1.1055 1.1019 1.4499 1.4354 1.4333 1.4354 1.4333 1.0956 1.0956 1.3978 1.0966 1.3978 1.0966 1.4311 1.0955 1.0955 -DE/DX = -0.0001|-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 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 3 3 1 1 1 2 2 6 1 1 5 2 2 4 3 3 3 16 16 17 3 3 3 19 19 20 9 9 10 8 8 11 4 4 8 5 5 9 8 8 14 9 9 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 5 2 6 7 6 7 7 5 10 10 4 11 11 16 17 18 17 18 18 19 20 21 20 21 21 10 12 12 11 13 13 8 22 22 9 23 23 14 24 24 15 25 25 15 26 26 14 27 27 94.6037 94.6037 105.3742 109.7983 108.8941 109.7984 108.8941 113.7387 116.354 123.1758 120.429 116.354 123.1758 120.429 111.3149 110.0765 110.0765 108.2831 108.2831 108.7374 110.1197 110.1197 111.2857 107.7021 108.7625 108.7625 119.1922 118.998 121.8082 119.1922 118.998 121.8082 120.3722 120.4374 119.1904 120.3722 120.4374 119.1904 120.7491 118.953 120.2978 120.7491 118.953 120.2978 120.2528 120.1513 119.5959 120.2528 120.1513 119.5959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 5 5 5 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 1 1 10 10 1 1 5 5 2 2 4 4 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 8 8 24 24 9 9 25 25 12 12 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 3 3 3 4 4 3 3 3 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 6 7 5 10 1 6 7 4 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 11 2 11 8 22 8 22 9 23 9 23 11 13 11 13 4 22 4 22 14 24 14 24 5 23 5 23 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 32.8225 -85.3633 149.5067 -21.5107 160.8203 -32.8225 85.3633 -149.5067 21.5107 -160.8204 57.7042 177.7796 -62.3712 -57.7044 62.371 -177.7798 179.9999 -59.9247 59.9245 63.4805 -177.8942 -57.2069 177.8941 -63.4806 57.2068 -59.3127 59.3126 180.0 0.0 -177.7372 177.7373 0.0001 176.6366 -3.3152 -0.9409 179.1074 -176.6366 3.3152 0.9408 -179.1074 0.0 179.5544 -179.5543 0.0 0.9293 -179.1184 -179.5294 0.423 -0.1 179.9912 -179.6422 0.449 -0.9293 179.1183 179.5294 -0.423 0.1 -179.9912 179.6421 -0.4491 0.1012 -179.869 -179.9912 0.0386 -0.1012 179.869 179.9912 -0.0386 0.0 -179.9704 179.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.26909999999992 AuxInfo=1/0/N:6,7,14,15,12,13,10,11,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27SSCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;;s8;s4s8;s5s9;s8;s9;s12;s13s14;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012500 0.000000 1.836504 1.836446 0.000000 1.774933 2.709892 2.701281 0.000000 2.709887 1.774941 2.701255 1.391900 0.000000 2.744287 2.744241 1.530201 3.621190 3.621133 0.000000 2.745987 2.745981 1.528731 3.887617 3.887635 2.518675 0.000000 4.085145 4.577737 5.081956 2.427350 2.804221 5.853412 6.261074 0.000000 4.577779 4.085133 5.081956 2.804271 2.427350 5.853388 6.261096 1.416600 0.000000 2.785467 4.023749 4.060016 1.394714 2.416819 4.858559 5.201327 1.404836 2.436930 0.000000 4.023813 2.785467 4.060019 2.416905 1.394762 4.858532 5.201363 2.436932 1.404839 2.799000 0.000000 5.233123 5.982090 6.410211 3.718930 4.208500 7.130808 7.567866 1.404374 2.433581 2.448520 3.714835 0.000000 5.982048 5.233032 6.410113 4.208466 3.718854 7.130653 7.567819 2.433532 1.404290 3.714769 2.448427 2.788400 0.000000 6.490331 6.805569 7.495967 4.860394 5.055688 8.200447 8.668267 2.433108 2.809105 3.723231 4.213906 1.395057 2.413751 0.000000 6.805536 6.490217 7.495877 5.055650 4.860297 8.200324 8.668205 2.809072 2.433011 4.213869 3.723121 2.413741 1.395006 1.391500 0.000000 2.957308 2.957216 2.195506 3.430553 3.430452 1.096938 3.489295 5.387239 5.387186 4.509051 4.508978 6.606122 6.605912 7.622324 7.622173 0.000000 3.738694 2.945650 2.182405 4.484340 4.202344 1.096969 2.776882 6.657796 6.467868 5.775092 5.331637 7.978518 7.664718 8.963341 8.825577 1.769481 0.000000 2.945652 3.738647 2.182396 4.202372 4.484273 1.096984 2.776850 6.467889 6.657774 5.331656 5.775072 7.664871 7.978367 8.825709 8.963227 1.769546 1.759600 0.000000 2.947389 3.740041 2.181563 4.439904 4.707661 2.777335 1.096902 6.848374 7.028027 5.653705 6.073705 8.083364 8.381312 9.273018 9.404048 3.793422 3.126482 2.584279 0.000000 3.740025 2.947269 2.181485 4.707585 4.439824 2.777282 1.096914 7.027920 6.848285 6.073603 5.653616 8.381284 8.083195 9.404014 9.272836 3.793337 2.584258 3.126457 1.759700 0.000000 2.958563 2.958590 2.192519 3.900596 3.900649 3.488538 1.096908 6.127108 6.127154 5.126118 5.126188 7.397636 7.397644 8.468634 8.468603 4.355188 3.792543 3.792501 1.769684 1.769711 0.000000 2.943624 4.863626 4.544623 2.154453 3.401121 5.270236 5.585544 2.164149 3.425280 1.088536 3.887510 2.689308 4.594234 4.079250 4.854257 4.951708 6.279135 5.538208 5.846677 6.552769 5.515534 0.000000 4.863645 2.943566 4.544542 3.401178 2.154479 5.270087 5.585529 3.425317 2.164208 3.887510 1.088537 4.594341 2.689315 4.854343 4.079212 4.951481 5.538060 6.279002 6.552795 5.846515 5.515597 4.976000 0.000000 5.346412 6.598329 6.754035 4.088259 4.860361 7.443260 7.864776 2.170019 3.426512 2.699745 4.602486 1.088081 3.876279 2.142449 3.390782 6.939411 8.375894 7.837150 8.248674 8.762087 7.699905 2.481536 5.555124 0.000000 6.598304 5.346339 6.753942 4.860351 4.088212 7.443101 7.864746 3.426476 2.169962 4.602430 2.699657 3.876278 1.088081 3.390757 2.142368 6.939180 7.836993 8.375744 8.762115 8.248510 7.699943 5.555033 2.481540 4.964000 0.000000 7.384884 7.874052 8.494555 5.826274 6.115078 9.177629 9.657202 3.415078 3.895229 4.599442 5.300025 2.153730 3.398245 1.086124 2.151243 8.577357 9.972905 9.751864 10.215927 10.427048 9.442424 4.771350 5.924210 2.460528 4.284206 0.000000 7.873934 7.384691 8.494373 6.114958 5.826100 9.177390 9.657066 3.895112 3.414903 5.299904 4.599249 3.398139 2.153627 2.151116 1.086040 8.577072 9.751615 9.972675 10.427001 10.215665 9.442341 5.924042 4.771237 4.284148 2.460397 2.477900 0.000000 1.3996454 0.2799652 0.2460077 -9.91140 -9.91111 -9.90790 -9.90788 -9.90068 -9.89979 -9.89977 -9.89935 -9.89902 -9.89687 -7.70168 -7.70167 -5.72472 -5.72471 -5.71966 -5.71965 -5.71055 -5.71055 -0.83346 -0.79970 -0.75715 -0.72522 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5.863128 5.041198 0.000000 5.431775 6.701109 6.812150 4.119353 4.920600 7.100480 8.112167 2.185975 3.474998 2.733162 4.670583 1.096567 3.936163 2.168608 3.450412 6.350936 8.019052 7.433540 8.434611 8.951427 8.152769 2.505860 5.625862 0.000000 6.701109 5.431774 6.812150 4.920600 4.119353 7.100482 8.112166 3.474998 2.185975 4.670583 2.733161 3.936163 1.096567 3.450412 2.168608 6.350940 7.433538 8.019056 8.951427 8.434610 8.152766 5.625862 2.505860 5.032729 0.000000 7.507077 8.002926 8.577276 5.892205 6.191536 8.806386 9.952467 3.454733 3.947041 4.669726 5.382320 2.166131 3.439268 1.095466 2.190146 7.938635 9.561306 9.322042 10.442991 10.655660 9.976408 4.834813 6.003739 2.501247 4.347922 0.000000 8.002926 7.507077 8.577276 6.191536 5.892205 8.806387 9.952467 3.947041 3.454733 5.382321 4.669726 3.439268 2.166131 2.190147 1.095466 7.938637 9.322040 9.561310 10.655660 10.442991 9.976407 6.003740 4.834813 4.347922 2.501247 2.513187 0.000000 1.3187389 0.2748822 0.2420892 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36934 LenC2= 6721 LenP2D= 21647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.15D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1297.49243127404 -1297.18560968618 0.306821587856 -1297.53900978336 -0.353400097180 -1297.57579821865 -0.036788435289 -1297.81978691672 -0.243988698063 -1297.84750456527 -0.027717648554 -1297.85685141240 -0.009346847125 -1297.85785797762 -0.001006565225 -1297.85793646991 -0.000078492287 -1297.85795876749 -0.000022297587 -1297.85796088740 -0.000002119906 -1297.85795471973 0.000006167671 -1297.85795514070 -0.000000420975 -1297.85795503784 0.000000102859 -1297.85795521987 -0.000000182029 -1297.85795523077 -0.000000010900 -1297.85795523115 -0.000000000376 -1297.85795523119 -0.000000000045 -1297.85795523119 0.000000000005 -1297.85795523 19 1.294097026798e+03 -5.361318589730e+03 1.617047041970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38753102e-01 -5.89580971e-05 -1.55533691e-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 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000148323 0.030491425 0.007390539 0.000157974 -0.030502270 0.007397607 -0.030565968 0.000018205 -0.008657967 0.016233403 0.027402263 -0.001706558 0.016255000 -0.027436510 -0.001684067 -0.003382399 0.000007084 -0.008322599 -0.004756110 -0.000012684 0.007306822 0.000112451 0.010955551 0.000624175 0.000050702 -0.010934678 0.000630968 -0.019604437 0.007302747 0.000472380 -0.019648674 -0.007262337 0.000457632 0.020074120 0.009291863 -0.000749439 0.020105466 -0.009340996 -0.000740170 -0.000396068 0.025640616 -0.000024733 -0.000384253 -0.025588655 -0.000020674 0.004376602 0.000004387 -0.001208959 -0.002454087 -0.006324577 0.000734911 -0.002445042 0.006316092 0.000729538 -0.002172567 0.005609767 -0.002128776 -0.002173323 -0.005603262 -0.002119066 0.003398907 -0.000001325 0.002547820 0.000646480 0.004679461 -0.000399405 0.000651503 -0.004677285 -0.000397330 -0.002446353 0.005618685 0.000106860 -0.002449983 -0.005618829 0.000098779 0.005309769 0.003603151 -0.000169189 0.005358564 -0.003637891 -0.000169100 0.030565968 0.010541254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1297.87424383785 -1297.87427031718 -0.000026479326 -1297.87427007004 0.000000247141 -1297.87434620173 -0.000076131692 -1297.87434634026 -0.000000138531 -1297.87434623977 0.000000100491 -1297.87434652839 -0.000000288617 -1297.87434653634 -0.000000007949 -1297.87434653654 -0.000000000202 -1297.87434653658 -0.000000000041 -1297.87434653656 0.000000000016 -1297.87434654 11 1.293032187602e+03 -5.323796420115e+03 1.599018599005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -88.096333 -88.096331 -9.985625 -9.946946 -9.946715 -9.920940 -9.920730 -9.914218 -9.914198 -9.907789 -9.907642 -9.907366 -9.907357 -9.907278 -9.901450 -7.697602 -7.697575 -5.720633 -5.720627 -5.716342 -5.716337 -5.706663 -5.706660 -0.813075 -0.783891 -0.747325 -0.716096 -0.694972 -0.682259 -0.639452 -0.636148 -0.635105 -0.559455 -0.544811 -0.544356 -0.502775 -0.462735 -0.456387 -0.434715 -0.410954 -0.409134 -0.403337 -0.395272 -0.384041 -0.374823 -0.367830 -0.359047 -0.356098 -0.339936 -0.328041 -0.322331 -0.311247 -0.310048 -0.302686 -0.293693 -0.284728 -0.264079 -0.246177 -0.226657 -0.187247 -0.185724 -0.071993 -0.046550 -0.044768 -0.014603 -0.000179 0.025071 0.046777 0.053412 0.098491 0.105559 0.108234 0.111862 0.112630 0.125499 0.131754 0.134023 0.140564 0.156799 0.160872 0.167643 0.175110 0.178870 0.191236 0.202951 0.208372 0.220764 0.226260 0.231000 0.245036 0.255656 0.261634 0.268218 0.280617 0.290962 0.303460 0.305634 0.318137 0.330659 0.332113 0.343052 0.352111 0.352884 0.360342 0.360662 0.365387 0.367657 0.388650 0.392250 0.400879 0.405118 0.410110 0.418137 0.426572 0.427519 0.431314 0.439464 0.442899 0.452555 0.470253 0.474981 0.516974 0.520053 0.532216 0.545199 0.557901 0.559924 0.592119 0.602629 0.605625 0.626778 0.630308 0.656875 0.668045 0.672030 0.691115 0.732713 0.777433 0.781210 0.822809 0.848206 0.854675 0.906679 0.932813 0.937249 0.942809 0.955727 0.956876 0.975214 0.978607 1.022570 1.030768 1.065174 1.068491 1.092976 1.112604 1.119012 1.133728 1.149362 1.178955 1.189766 1.221872 1.251681 1.287333 1.343503 1.387835 1.455918 5.123975 5.137638 5.150940 5.155823 5.249693 5.273430 7.430954 7.567785 22.261781 22.458769 22.466607 22.556176 22.570196 22.597165 22.616334 22.618242 22.679512 22.694166 22.738556 22.764276 22.792020 191.678370 191.841358 121.095796 121.096061 15.961323 15.954947 15.953744 15.954503 15.953352 15.952634 15.954782 15.955766 15.953691 15.956086 15.956377 15.955423 15.956335 18.392539 18.392442 17.452918 17.453105 17.459285 17.459326 17.472903 17.473008 1.564629 1.551840 1.496965 1.740505 1.625193 1.913236 1.404262 1.958596 1.769876 1.644563 1.326148 1.650599 1.597646 1.142778 1.508044 1.418610 1.131167 1.329603 1.240273 1.134413 1.350058 1.228354 1.520754 1.021329 0.965267 1.539600 1.296496 1.435046 1.420521 1.205223 1.630425 1.488955 1.758764 1.261889 1.273018 1.556679 1.726805 1.521623 1.441089 1.545157 1.943818 1.389552 1.923426 2.475667 2.147909 2.004358 1.144999 1.106434 1.213510 1.160825 1.116985 1.673458 1.117905 1.231392 1.233376 1.124624 1.161072 1.019209 1.155493 1.218193 1.572989 1.257379 1.034567 1.086530 1.329740 1.124089 1.363460 1.558334 1.499705 1.359765 1.199400 1.502219 1.497678 1.318578 1.374982 1.779318 1.860042 1.824585 1.720114 2.061003 1.514484 1.971954 1.481783 2.100872 1.748203 1.950886 1.655883 1.869938 1.585641 2.264653 2.347175 2.496645 1.821466 2.117897 1.628337 2.166596 1.574155 2.071098 2.647795 1.604231 2.506426 1.669220 2.170429 2.572147 2.340061 2.707657 2.522090 2.140715 2.623000 2.762524 3.008318 1.949370 3.103408 2.472736 2.397821 2.398005 2.469855 2.482128 2.723591 2.975384 2.845150 2.831713 2.963427 3.040830 3.040361 2.914959 2.916611 3.052039 3.076227 2.720188 3.023919 2.683912 2.624722 2.684629 3.020269 2.630592 2.933594 3.061379 2.797727 2.665326 2.741987 2.785356 3.018716 2.864423 13.842044 13.860634 13.892507 13.872267 13.863329 13.872925 29.753436 29.835790 57.410366 57.406881 57.413675 57.413410 57.399581 57.402546 57.392616 57.378823 57.401996 57.404797 57.399570 57.388364 57.379761 495.234531 495.414375 1.293032187602D+03 PT1754.100S 2017-07-21T18:18:33.000+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 S S C C C C C C C C C C C C C H H H H H H H H H H H H 0.318250 0.318255 -0.531586 -0.138840 -0.138861 -0.581904 -0.614680 0.420880 0.420987 -0.490053 -0.490115 -0.435503 -0.435489 -0.249372 -0.249393 0.253211 0.225523 0.225516 0.226693 0.226680 0.258495 0.252874 0.252874 0.244091 0.244093 0.233669 0.233706 0.00000 -9.92094 -9.92073 -9.91422 -9.91420 -9.90779 -9.90764 -9.90737 -9.90736 -9.90728 -9.90145 -7.69760 -7.69757 -5.72063 -5.72063 -5.71634 -5.71634 -5.70666 -5.70666 -0.81308 -0.78389 -0.74733 -0.71610 -0.69497 -0.68226 -0.63945 -0.63615 -0.63511 -0.55946 -0.54481 -0.54436 -0.50277 -0.46274 -0.45639 -0.43471 -0.41095 -0.40913 -0.40334 -0.39527 -0.38404 -0.37482 -0.36783 -0.35905 -0.35610 -0.33994 -0.32804 -0.32233 -0.31125 -0.31005 -0.30269 -0.29369 -0.28473 -0.26408 -0.24618 -0.22666 -0.18725 -0.18572 -0.07199 -0.04655 -0.04477 -0.01460 -0.00018 0.02507 0.04678 0.05341 0.09849 0.10556 0.10823 0.11186 0.11263 0.12550 0.13175 0.13402 0.14056 0.15680 0.16087 0.16764 0.17511 0.17887 0.19124 0.20295 0.20837 0.22076 0.22626 0.23100 0.24504 0.25566 0.26163 0.26822 0.28062 0.29096 0.30346 0.30563 0.31814 0.33066 0.33211 0.34305 0.35211 0.35288 0.36034 0.36066 0.36539 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74107 1.22731 0.97851 1.00696 1.07625 0.87770 1.78881 1.79652 1.80958 0.21235 0.21158 0.20934 0.57689 0.67067 0.84043 0.30723 0.53348 0.87994 0.74107 1.22731 0.97851 1.00696 1.07625 0.87770 1.78881 1.79652 1.80958 0.21235 0.21158 0.20935 0.57689 0.67068 0.84042 0.30723 0.53350 0.87993 1.17464 0.81395 0.70835 0.79656 0.84727 0.72960 0.89055 0.12646 0.17269 0.17255 1.17441 0.81389 0.73822 0.66443 0.87505 0.88924 0.81463 0.02256 -0.12324 0.25035 1.17441 0.81389 0.73822 0.66443 0.87504 0.88924 0.81463 0.02256 -0.12324 0.25035 1.17427 0.81429 0.72699 0.64646 0.93416 0.93039 0.83600 0.21569 0.21226 0.07603 1.17423 0.81433 0.72398 0.68761 0.85929 0.93115 0.92241 0.10787 0.20951 0.20407 1.17435 0.81386 0.75594 0.43492 0.91848 0.91014 0.77809 -0.06299 -0.32237 0.20524 1.17435 0.81386 0.75594 0.43492 0.91848 0.91014 0.77809 -0.06299 -0.32237 0.20524 1.17432 0.81399 0.74626 0.56565 0.90281 0.94075 0.78574 0.09196 0.21945 0.23843 1.17432 0.81399 0.74626 0.56565 0.90281 0.94075 0.78574 0.09196 0.21945 0.23843 1.17438 0.81403 0.75258 0.54842 0.91255 0.93756 0.76360 0.07185 0.19456 0.25099 1.17438 0.81403 0.75258 0.54842 0.91255 0.93756 0.76360 0.07185 0.19456 0.25099 1.17441 0.81415 0.75419 0.53052 0.93409 0.91285 0.75805 0.11326 0.00348 0.24677 1.17441 0.81415 0.75419 0.53052 0.93409 0.91286 0.75805 0.11326 0.00348 0.24677 0.50751 0.23763 0.50706 0.26796 0.50706 0.26796 0.50717 0.26646 0.50717 0.26646 0.50629 0.23545 0.51364 0.23425 0.51364 0.23425 0.51612 0.24388 0.51612 0.24388 0.51604 0.25576 0.51604 0.25576 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 S S C C C C C C C C C C C C C H H H H H H H H H H H H 0.255385 0.255385 -0.432609 -0.119517 -0.119516 -0.566544 -0.634445 0.394330 0.394330 -0.479335 -0.479335 -0.420514 -0.420514 -0.241775 -0.241776 0.254855 0.224977 0.224977 0.226375 0.226375 0.258261 0.252109 0.252109 0.240002 0.240002 0.228204 0.228204 0.00000 -2.66221343e-01 -1.12588285e-05 -4.18556762e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6767 0.0000 -1.0639 1.2608 -84.7231 -97.8919 -108.8429 0.0000 1.0832 -0.0003 12.4296 -0.7393 -11.6902 0.0000 1.0832 -0.0003 107.8714 -0.0015 -43.7515 69.7338 -0.0002 -23.8015 34.4535 -0.0002 -14.8773 -0.0011 -4437.7002 -891.2637 -357.4572 0.0124 111.9668 0.0164 0.0051 167.2348 0.0097 -962.1041 -937.3179 -232.5884 0.0008 55.1434 0.0060 0 -1297.8743465 5.518E-9 2.354E-5 9.2410737,-0.5496655,-8.6914082,-0.0000335,0.8053522,-0.000258 C01 [X(C13H12S2)] -0.2662213 -0.0000113 -0.4185568 @ -0.000057394 -0.000040016 0.000027810 -0.000057362 0.000039950 0.000027790 0.000149848 0.000000082 0.000012984 0.000016437 0.000040399 -0.000019915 0.000016385 -0.000040399 -0.000019831 -0.000025167 -0.000000025 -0.000024834 -0.000049788 -0.000000013 0.000012941 0.000007796 0.000018621 0.000002290 0.000007787 -0.000018628 0.000002306 -0.000012835 -0.000010204 -0.000007718 -0.000012815 0.000010207 -0.000007750 -0.000005303 -0.000006276 0.000004323 -0.000005286 0.000006289 0.000004295 0.000003388 -0.000004855 -0.000007939 0.000003383 0.000004852 -0.000007875 0.000004691 0.000000007 0.000014028 0.000004938 0.000002446 0.000005541 0.000004939 -0.000002432 0.000005535 0.000006908 -0.000004402 -0.000002187 0.000006910 0.000004400 -0.000002199 0.000000718 0.000000001 -0.000001462 0.000001257 0.000000819 -0.000003213 0.000001260 -0.000000824 -0.000003220 -0.000001821 0.000002245 -0.000003181 -0.000001818 -0.000002245 -0.000003200 -0.000003523 0.000000908 -0.000002656 -0.000003533 -0.000000906 -0.000002663 220.26909999999992 AuxInfo=1/0/N:6,7,14,15,12,13,10,11,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27SSCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;;s8;s4s8;s5s9;s8;s9;s12;s13s14;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000145352 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.26909999999992 0 1 AuxInfo=1/0/N:6,7,14,15,12,13,10,11,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27SSCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;;s8;s4s8;s5s9;s8;s9;s12;s13s14;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14881.inp" -scrdir="/scratch/" chk=000145352-Freq.chk nprocshared=8 mem=21GB #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 000145352 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 32 32 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 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000133 0.000024 0.008787 0.002970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.481711e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.8713392416 190 432 190 61 61 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 27 27 27 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 0 220.26909999999992 AuxInfo=1/0/N:6,7,14,15,12,13,10,11,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27SSCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;;s8;s4s8;s5s9;s8;s9;s12;s13s14;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.060107 0.000000 1.923780 1.923781 0.000000 1.825664 2.781588 2.756407 0.000000 2.781588 1.825663 2.756407 1.439225 0.000000 2.838827 2.838827 1.535310 3.418068 3.418067 0.000000 2.822307 2.822307 1.534021 4.069343 4.069342 2.570338 0.000000 4.167408 4.669501 5.135580 2.454109 2.847706 5.514571 6.499831 0.000000 4.669501 4.167407 5.135580 2.847706 2.454109 5.514571 6.499831 1.449934 0.000000 2.838385 4.096129 4.096298 1.392928 2.458108 4.561850 5.397792 1.435438 2.488584 0.000000 4.096130 2.838384 4.096299 2.458109 1.392929 4.561851 5.397792 2.488584 1.435438 2.850178 0.000000 5.343473 6.102636 6.488463 3.773248 4.280680 6.790583 7.842465 1.433294 2.484262 2.506718 3.791700 0.000000 6.102636 5.343472 6.488464 4.280680 3.773248 6.790584 7.842464 2.484261 1.433293 3.791700 2.506718 2.839596 0.000000 6.600084 6.923908 7.568465 4.915147 5.120390 7.827926 8.948946 2.461061 2.851643 3.781308 4.286871 1.397799 2.453093 0.000000 6.923910 6.600084 7.568466 5.120391 4.915148 7.827927 8.948946 2.851643 2.461062 4.286872 3.781309 2.453095 1.397799 1.431129 0.000000 3.006931 3.006933 2.191993 3.039365 3.039365 1.102978 3.526365 4.786335 4.786336 3.985321 3.985324 6.002328 6.002331 6.979009 6.979010 0.000000 3.834068 3.032933 2.178535 4.301229 3.989130 1.105941 2.828855 6.307162 6.097018 5.489349 5.000897 7.617745 7.274962 8.554601 8.402878 1.790256 0.000000 3.032933 3.834068 2.178535 3.989133 4.301230 1.105941 2.828853 6.097020 6.307164 5.000898 5.489352 7.274964 7.617748 8.402880 8.554604 1.790256 1.797779 0.000000 3.023388 3.821566 2.177641 4.577889 4.850427 2.824272 1.105524 7.027122 7.208962 5.797471 6.220880 8.294487 8.594668 9.486157 9.619891 3.833102 3.184452 2.632676 0.000000 3.821566 3.023388 2.177641 4.850428 4.577889 2.824270 1.105524 7.208962 7.027121 6.220880 5.797471 8.594668 8.294487 9.619890 9.486157 3.833102 2.632677 3.184449 1.785392 0.000000 2.980101 2.980100 2.189693 4.185275 4.185274 3.525435 1.101933 6.558087 6.558086 5.478959 5.478958 7.884430 7.884429 8.980088 8.980089 4.363847 3.835295 3.835294 1.794466 1.794467 0.000000 3.004986 4.945356 4.591990 2.164912 3.455758 5.007194 5.784552 2.189721 3.479121 1.095609 3.945716 2.737774 4.670158 4.129515 4.926206 4.486925 6.029327 5.223968 5.997489 6.705996 5.863130 0.000000 4.945356 3.004985 4.591990 3.455758 2.164912 5.007196 5.784552 3.479120 2.189720 3.945715 1.095608 4.670157 2.737774 4.926204 4.129514 4.486930 5.223967 6.029330 6.705996 5.997489 5.863128 5.041198 0.000000 5.431775 6.701109 6.812150 4.119354 4.920600 7.100480 8.112167 2.185975 3.474998 2.733161 4.670583 1.096566 3.936162 2.168607 3.450412 6.350936 8.019053 7.433539 8.434610 8.951427 8.152768 2.505861 5.625861 0.000000 6.701109 5.431773 6.812150 4.920600 4.119353 7.100481 8.112165 3.474998 2.185975 4.670583 2.733160 3.936163 1.096567 3.450412 2.168608 6.350940 7.433538 8.019056 8.951426 8.434609 8.152766 5.625862 2.505860 5.032729 0.000000 7.507077 8.002925 8.577276 5.892205 6.191536 8.806386 9.952467 3.454733 3.947041 4.669725 5.382320 2.166131 3.439267 1.095466 2.190146 7.938635 9.561306 9.322042 10.442990 10.655659 9.976407 4.834813 6.003739 2.501246 4.347922 0.000000 8.002926 7.507076 8.577276 6.191536 5.892205 8.806386 9.952467 3.947041 3.454733 5.382320 4.669725 3.439268 2.166131 2.190146 1.095465 7.938636 9.322040 9.561309 10.655659 10.442990 9.976406 6.003740 4.834812 4.347921 2.501247 2.513187 0.000000 C13H12S2 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 0 220.26909999999992 AuxInfo=1/0/N:6,7,14,15,12,13,10,11,8,9,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:27SSCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s3;;s8;s4s8;s5s9;s8;s9;s12;s13s14;s6;s6;s6;s7;s7;s7;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3187391 0.2748822 0.2420892 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36934 LenC2= 6721 LenP2D= 21647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.15D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1297.56110930324 -1297.25303734340 0.308071959837 -1297.51973566726 -0.266698323861 -1297.67892243054 -0.159186763277 -1297.85121538221 -0.172292951669 -1297.86628668911 -0.015071306898 -1297.87360258586 -0.007315896752 -1297.87421894688 -0.000616361021 -1297.87426002255 -0.000041075666 -1297.87426833498 -0.000008312429 -1297.87432258027 -0.000054245298 -1297.87432188747 0.000000692807 -1297.87432310949 -0.000001222021 -1297.87432313592 -0.000000026429 -1297.87432318980 -0.000000053886 -1297.87432319174 -0.000000001936 -1297.87432319189 -0.000000000149 -1297.87432319190 -0.000000000012 -1297.87432319188 0.000000000023 -1297.87432319 19 1.293032283982e+03 -5.323796574346e+03 1.599018627930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243301. IVT= 129876 IEndB= 129876 NGot= 2818572288 MDV= 2653812828 LenX= 2653812828 LenY= 2653776287 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121587. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 8.62D+02 1.91D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.37D+02 1.72D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 1.28D+00 1.45D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 6.06D-04 2.79D-03. 61 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 1.02D-07 3.57D-05. 11 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.32D-11 3.32D-07. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 2.64D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 398 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.689 0.000 163.623 3.405 0.000 87.403 597.718 0.000 376.640 18.327 0.000 136.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1080.900S 2017-07-21T18:20:54.000+02:00 -88.09633 -88.09633 -9.98561 -9.94694 -9.94671 -9.92094 -9.92073 -9.91422 -9.91420 -9.90779 -9.90764 -9.90737 -9.90735 -9.90728 -9.90145 -7.69760 -7.69758 -5.72063 -5.72063 -5.71634 -5.71634 -5.70666 -5.70666 -0.81307 -0.78389 -0.74733 -0.71610 -0.69497 -0.68226 -0.63945 -0.63615 -0.63511 -0.55946 -0.54481 -0.54436 -0.50278 -0.46274 -0.45639 -0.43471 -0.41095 -0.40913 -0.40334 -0.39527 -0.38404 -0.37482 -0.36783 -0.35905 -0.35610 -0.33994 -0.32804 -0.32233 -0.31125 -0.31005 -0.30269 -0.29369 -0.28473 -0.26408 -0.24618 -0.22666 -0.18725 -0.18572 -0.07199 -0.04655 -0.04477 -0.01460 -0.00018 0.02508 0.04678 0.05341 0.09850 0.10557 0.10824 0.11186 0.11263 0.12550 0.13175 0.13402 0.14057 0.15681 0.16088 0.16763 0.17511 0.17888 0.19124 0.20295 0.20836 0.22074 0.22625 0.23099 0.24504 0.25565 0.26164 0.26822 0.28064 0.29097 0.30344 0.30566 0.31814 0.33066 0.33209 0.34305 0.35210 0.35288 0.36033 0.36066 0.36539 0.36765 0.38865 0.39222 0.40085 0.40511 0.41011 0.41814 0.42657 0.42752 0.43131 0.43947 0.44290 0.45257 0.47024 0.47501 0.51698 0.52004 0.53221 0.54517 0.55791 0.55991 0.59212 0.60262 0.60562 0.62676 0.63029 0.65686 0.66803 0.67205 0.69111 0.73272 0.77742 0.78121 0.82280 0.84820 0.85471 0.90669 0.93285 0.93724 0.94281 0.95573 0.95689 0.97522 0.97866 1.02257 1.03074 1.06518 1.06846 1.09298 1.11260 1.11901 1.13374 1.14937 1.17893 1.18976 1.22187 1.25168 1.28730 1.34351 1.38782 1.45590 5.12399 5.13765 5.15095 5.15583 5.24970 5.27344 7.43095 7.56779 22.26178 22.45877 22.46662 22.55617 22.57020 22.59717 22.61634 22.61825 22.67951 22.69416 22.73855 22.76427 22.79202 191.67837 191.84136 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 S S C C C C C C C C C C C C C H H H H H H H H H H H H 0.255327 0.255327 -0.432392 -0.119535 -0.119535 -0.566634 -0.634347 0.394255 0.394256 -0.479294 -0.479295 -0.420501 -0.420500 -0.241742 -0.241743 0.254850 0.224986 0.224985 0.226341 0.226341 0.258236 0.252103 0.252104 0.240005 0.240004 0.228198 0.228199 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 S S C C C C C C C C C C C C C 0.255327 0.255327 -0.432392 -0.119535 -0.119535 0.138187 0.076571 0.394255 0.394256 -0.227191 -0.227191 -0.180496 -0.180496 -0.013543 -0.013544 0.00000 -2.40827267e-01 -3.84124933e-07 4.33804710e-01 3.08688547e+02 -3.58073334e-06 1.63623137e+02 3.40543312e+00 -1.43849728e-05 8.74029908e+01 -8.0410 -6.4649 -0.0025 0.0010 0.0018 4.5595 45.0062 83.9018 113.3719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.9348 83.9015 113.3712 173.1858 219.8499 234.9471 252.9760 260.1564 271.0385 289.2032 326.2883 334.4897 357.8676 359.9773 399.8610 445.3304 474.8186 501.9077 505.3056 535.3055 574.2407 601.6236 612.1282 660.2898 662.8716 756.2206 770.1444 774.2431 851.1400 860.6496 885.4438 905.7973 906.3842 940.3282 941.6371 962.3114 987.6434 998.4690 1023.6569 1098.4728 1109.7056 1134.9973 1161.6749 1172.9211 1193.3263 1225.6245 1228.9423 1269.3682 1307.6753 1381.7767 1398.3613 1401.2332 1416.3582 1427.1687 1434.9711 1446.0806 1454.3293 1467.8403 1473.2040 1497.0485 1575.6717 1581.5660 1625.3873 2979.5039 2988.0152 3073.8193 3079.5316 3096.2507 3110.3286 3120.6348 3125.8852 3136.3195 3138.8505 3143.1915 3162.6776 3.9070 4.7045 5.9602 3.9660 1.0854 3.1422 3.9085 4.0121 1.0793 6.0850 3.4816 5.1797 4.1065 6.0749 3.4342 7.3375 2.6630 5.7825 4.5035 4.0318 8.0094 7.0312 3.7989 7.4997 5.3040 1.2383 4.5463 2.7572 1.2817 7.2104 1.4319 1.7652 2.7488 5.5955 1.4370 1.4049 1.3363 1.2710 2.2907 2.3840 1.7381 1.6128 2.0036 1.0778 4.0139 2.1749 1.3313 2.1684 1.9801 1.2042 1.2359 3.5894 3.1495 2.5237 6.0448 1.0519 1.0468 1.0444 1.0445 3.4650 7.3894 6.2406 6.5848 1.0356 1.0362 1.1000 1.0992 1.0997 1.0998 1.0856 1.0891 1.0917 1.0921 1.0947 1.1004 0.0046 0.0195 0.0451 0.0701 0.0309 0.1022 0.1474 0.1600 0.0467 0.2999 0.2184 0.3414 0.3099 0.4638 0.3235 0.8574 0.3537 0.8583 0.6775 0.6807 1.5561 1.4994 0.8387 1.9265 1.3731 0.4172 1.5887 0.9738 0.5471 3.1467 0.6614 0.8533 1.3305 2.9150 0.7507 0.7665 0.7680 0.7466 1.4143 1.6949 1.2611 1.2241 1.5930 0.8736 3.3677 1.9249 1.1846 2.0586 1.9950 1.3546 1.4238 4.1523 3.7225 3.0286 7.3336 1.2960 1.3045 1.3258 1.3356 4.5754 10.8091 9.1971 10.2495 5.4165 5.4509 6.1236 6.1420 6.2113 6.2687 6.2288 6.2699 6.3271 6.3394 6.3724 6.4849 1.6672 0.1612 0.4667 1.4208 0.0074 0.0109 0.0340 0.7853 0.0729 0.1717 0.0000 0.8469 3.8955 1.0600 4.0283 0.6703 20.9932 0.3426 9.9002 0.3032 0.0075 18.9271 3.4047 12.5737 0.0161 60.6848 2.7943 0.0013 0.0005 1.1673 61.2831 0.0018 0.8832 0.4306 0.8346 9.5166 0.0002 0.2722 4.5722 58.1678 14.6693 16.0291 69.2053 0.1964 11.3684 23.7923 0.9267 4.6671 2.5193 27.8601 13.6365 6.8857 5.8849 0.3424 60.8241 8.8198 0.0011 6.2854 17.4248 21.3884 0.1384 9.7868 0.2374 19.0334 32.6114 0.9757 25.8711 16.3617 15.4759 4.0069 0.1338 5.1048 0.7824 34.2737 40.9790 16 16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.01 -0.09 -0.02 -0.01 -0.09 0.05 0.00 0.05 -0.01 0.00 -0.09 -0.01 0.00 -0.09 0.27 0.00 0.06 -0.05 0.00 0.25 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.06 -0.02 0.00 -0.06 -0.02 0.00 0.05 -0.02 0.00 0.05 -0.03 0.00 0.13 -0.03 0.00 0.13 0.34 0.00 -0.09 0.32 0.00 0.14 0.32 0.00 0.14 -0.01 0.00 0.33 -0.01 0.00 0.33 -0.21 0.00 0.23 -0.02 0.00 -0.06 -0.02 0.00 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