Gaussian 09 GINC-KIMIK2069 CBGUSER 000266820 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.6030999999998 0 1 AuxInfo=1/0/N:20,17,18,12,13,19,16,14,9,15,11,8,10,1,7,6,4,5,2,3/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:29ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s7s8;s9;s9;;s1s10;s11;s12s14;s13s14;s15s16;s14;s12;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27911.inp" -scrdir="/scratch/" chk=000266820.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 000266820 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 12 13 13 14 14 14 15 16 16 17 18 19 20 20 20 15 6 6 7 7 10 11 9 10 11 12 13 15 16 17 21 18 22 17 18 20 19 19 23 24 25 26 27 28 29 1.7082 1.2142 1.2129 1.2185 1.2124 1.4915 1.4897 1.4751 1.4101 1.41 1.4061 1.4037 1.4037 1.4036 1.3923 1.0907 1.3948 1.093 1.4072 1.4043 1.4918 1.3975 1.3937 1.097 1.0892 1.0895 1.0931 1.0992 1.0989 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 5 9 9 10 8 8 12 6 6 8 7 7 8 9 9 17 9 9 18 17 17 18 1 1 10 11 11 19 12 12 14 13 13 14 15 15 16 14 14 14 27 27 28 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 10 10 5 11 11 10 11 11 12 13 13 8 15 15 8 16 16 17 21 21 18 22 22 18 20 20 10 19 19 19 23 23 14 24 24 14 25 25 16 26 26 27 28 29 28 29 29 126.4476 117.0383 116.4975 125.9155 116.1245 117.9343 121.5367 121.2795 117.1224 119.4707 120.6747 119.8535 120.831 118.3968 120.7664 120.8523 117.1014 122.0459 120.0232 120.1266 119.8493 119.9704 119.9501 120.0766 119.4371 120.2343 120.3233 119.4897 119.4228 121.0875 119.9054 119.8794 120.2146 120.3256 119.7557 119.9184 120.3877 119.5537 120.0584 119.0353 120.3538 120.6102 112.4247 112.567 110.68 106.8105 106.9761 107.0498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 4 5 5 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 6 6 8 8 7 7 8 8 9 9 21 21 9 9 22 22 18 18 20 20 17 17 20 20 17 17 17 18 18 18 1 1 10 10 11 11 23 23 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 8 15 8 15 8 16 8 16 12 13 12 13 6 15 6 15 7 16 7 16 17 21 17 21 18 22 18 22 1 19 1 19 19 23 19 23 14 24 14 24 14 25 14 25 12 24 12 24 13 25 13 25 27 28 29 27 28 29 16 26 16 26 15 26 15 26 -60.9397 119.9285 120.4472 -58.6846 -130.0112 50.2151 51.72 -128.0537 -109.5401 70.8356 67.5285 -112.0959 -3.8288 175.2823 178.986 -1.9029 5.3863 -174.8514 -177.4208 2.3415 -179.7082 0.6453 -0.0808 -179.7273 179.3427 -1.2778 -0.2802 179.0993 -0.1103 179.8942 -179.2427 0.7618 178.167 -2.1144 -1.6038 178.1148 0.482 -179.7201 -179.8706 -0.0726 0.2405 -179.9227 -179.1382 0.6986 -0.5199 179.6824 -179.682 0.5204 0.1572 -179.6787 179.3185 -0.5174 -149.5637 -28.8792 90.8732 31.2817 151.9662 -88.2814 -179.943 0.3649 0.0526 -179.6396 0.3515 -179.9572 -179.3662 0.3251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 10153 NPrTT= 52449 LenC2= 8964 LenP2D= 29314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.58D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00384 0.00874 0.01096 0.01548 0.01554 0.01646 0.01797 0.01954 0.01997 0.02032 0.02074 0.02077 0.02099 0.02103 0.02110 0.02111 0.02126 0.02152 0.02232 0.02255 0.02639 0.07166 0.07306 0.07872 0.09415 0.15649 0.15891 0.15934 0.15985 0.16000 0.16000 0.16003 0.16011 0.16019 0.19642 0.21994 0.22166 0.22797 0.23245 0.23971 0.24094 0.24431 0.24898 0.24996 0.25003 0.25100 0.25514 0.26663 0.29001 0.29541 0.32153 0.33259 0.33396 0.33558 0.33789 0.33911 0.34039 0.34434 0.34484 0.34712 0.34834 0.34894 0.34971 0.35174 0.41250 0.41559 0.42506 0.44612 0.44722 0.44931 0.45172 0.45730 0.45982 0.47437 0.48195 0.48626 0.69082 0.95207 0.98280 0.98669 RFO step: Lambda=-9.07422060D-08. 1 2 0.00055390 0.00000019 0.00000020 0.00000010 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 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 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 3.41044 2.42952 2.42494 2.44353 2.42900 2.81985 2.81451 2.82212 2.68388 2.68747 2.68030 2.67892 2.66423 2.66659 2.66104 2.07187 2.66328 2.06962 2.68224 2.68068 2.86713 2.66127 2.65695 2.06514 2.07161 2.07157 2.06494 2.08619 2.08592 2.09270 2.19576 2.04535 2.04206 2.17587 2.03797 2.06846 2.11412 2.16025 2.00706 2.09160 2.11376 2.07777 2.07185 2.06732 2.14304 2.11204 2.01928 2.15088 2.10007 2.09355 2.08950 2.09712 2.09580 2.08986 2.05950 2.11144 2.11210 2.10367 2.07953 2.09958 2.09073 2.08098 2.11138 2.11463 2.08344 2.08512 2.11724 2.08098 2.08496 2.07425 2.09683 2.11211 1.94702 1.94713 1.93430 1.88738 1.87153 1.87307 -1.72351 1.46422 1.42522 -1.67023 -2.52754 0.66003 0.65715 -2.43847 -2.05891 1.07015 1.01568 -2.13846 -0.00547 3.08787 -3.08561 0.00773 0.14069 -3.05044 -3.06419 0.02787 3.13087 0.00198 0.00156 -3.12733 -3.13711 0.03513 -0.00796 -3.11891 -0.04654 3.06371 -3.14000 -0.02975 3.05307 -0.07366 -0.04142 3.11504 0.00146 -3.13857 3.13038 -0.00965 0.01155 -3.12680 3.12261 -0.01574 0.00186 -3.14130 -3.12103 0.01900 -0.00837 3.12998 3.11451 -0.03033 -2.60907 -0.49607 1.59003 0.55180 2.66480 -1.53229 3.12688 -0.01653 0.01619 -3.12721 0.01788 -3.12188 -3.13885 0.00458 0.00001 -0.00002 0.00001 -0.00008 0.00001 -0.00011 -0.00009 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00005 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 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0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00006 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00009 -0.00006 -0.00006 0.00006 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00014 0.00004 0.00010 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00004 0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00051 -0.00065 -0.00052 -0.00067 0.00016 0.00003 -0.00008 -0.00022 -0.00020 -0.00036 -0.00021 -0.00037 -0.00014 0.00002 -0.00013 0.00003 -0.00017 -0.00002 -0.00018 -0.00003 0.00005 -0.00004 0.00020 0.00011 -0.00003 -0.00003 -0.00018 -0.00018 0.00016 0.00016 0.00001 0.00000 0.00014 0.00003 0.00000 -0.00010 -0.00009 -0.00011 0.00000 -0.00002 0.00005 0.00006 0.00006 0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 0.00005 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00004 0.00003 0.00004 -0.00003 0.00014 0.00008 0.00008 0.00000 0.00004 -0.00006 0.00004 -0.00030 -0.00025 0.00000 0.00003 0.00009 0.00003 0.00005 -0.00008 -0.00008 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00004 0.00000 -0.00005 0.00005 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00008 0.00004 0.00004 0.00008 -0.00006 -0.00003 0.00014 -0.00010 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00006 -0.00005 0.00002 -0.00007 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00024 0.00014 0.00010 -0.00002 0.00005 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00088 -0.00058 -0.00094 -0.00063 0.00054 0.00084 0.00073 0.00102 -0.00058 -0.00019 -0.00034 0.00005 0.00041 0.00009 0.00019 -0.00012 0.00017 -0.00015 0.00041 0.00008 0.00003 0.00030 -0.00035 -0.00008 -0.00004 -0.00005 0.00034 0.00032 -0.00025 -0.00020 0.00007 0.00012 -0.00034 -0.00009 -0.00004 0.00022 0.00017 0.00026 -0.00010 -0.00001 -0.00015 -0.00011 -0.00014 -0.00010 0.00002 -0.00007 -0.00002 -0.00011 -0.00003 -0.00007 0.00001 -0.00003 -0.00005 -0.00008 -0.00007 -0.00010 -0.00012 -0.00011 -0.00002 -0.00019 -0.00007 -0.00024 0.00003 0.00020 -0.00023 -0.00006 0.00005 0.00001 0.00005 -0.00007 0.00003 -0.00042 -0.00038 -0.00007 0.00004 0.00009 0.00001 0.00005 -0.00011 -0.00008 0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00002 -0.00001 -0.00008 0.00006 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00007 0.00006 0.00001 0.00005 0.00000 -0.00004 0.00016 -0.00013 -0.00002 0.00005 -0.00005 0.00001 -0.00004 0.00014 -0.00011 -0.00004 -0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00006 -0.00002 -0.00004 -0.00037 0.00017 0.00020 0.00000 0.00007 -0.00007 -0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00011 0.00006 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00139 -0.00123 -0.00145 -0.00130 0.00071 0.00087 0.00065 0.00081 -0.00078 -0.00055 -0.00055 -0.00032 0.00027 0.00011 0.00007 -0.00009 0.00000 -0.00018 0.00022 0.00005 0.00007 0.00026 -0.00015 0.00003 -0.00007 -0.00008 0.00016 0.00014 -0.00009 -0.00004 0.00008 0.00012 -0.00020 -0.00005 -0.00004 0.00012 0.00008 0.00015 -0.00010 -0.00003 -0.00010 -0.00005 -0.00008 -0.00004 -0.00002 -0.00009 -0.00005 -0.00012 0.00002 -0.00002 0.00005 0.00001 -0.00006 -0.00009 -0.00008 -0.00010 -0.00012 -0.00012 -0.00007 -0.00018 -0.00011 -0.00021 0.00006 0.00017 -0.00009 0.00002 3.41049 2.42952 2.42499 2.44346 2.42903 2.81943 2.81413 2.82205 2.68392 2.68756 2.68031 2.67897 2.66412 2.66651 2.66106 2.07187 2.66324 2.06963 2.68219 2.68070 2.86712 2.66119 2.65701 2.06517 2.07160 2.07157 2.06492 2.08620 2.08593 2.09271 2.19569 2.04541 2.04207 2.17592 2.03797 2.06841 2.11428 2.16012 2.00703 2.09164 2.11371 2.07777 2.07181 2.06746 2.14294 2.11200 2.01927 2.15093 2.10006 2.09357 2.08948 2.09712 2.09577 2.08989 2.05955 2.11142 2.11206 2.10329 2.07970 2.09978 2.09073 2.08105 2.11131 2.11461 2.08343 2.08515 2.11721 2.08101 2.08496 2.07414 2.09689 2.11215 1.94702 1.94713 1.93431 1.88736 1.87154 1.87307 -1.72490 1.46299 1.42377 -1.67153 -2.52683 0.66090 0.65779 -2.43767 -2.05969 1.06960 1.01513 -2.13878 -0.00519 3.08798 -3.08554 0.00764 0.14069 -3.05061 -3.06396 0.02792 3.13094 0.00224 0.00140 -3.12730 -3.13718 0.03504 -0.00780 -3.11876 -0.04663 3.06367 -3.13992 -0.02962 3.05286 -0.07371 -0.04145 3.11516 0.00154 -3.13842 3.13028 -0.00969 0.01146 -3.12685 3.12253 -0.01578 0.00184 -3.14138 -3.12107 0.01889 -0.00835 3.12995 3.11456 -0.03032 -2.60913 -0.49615 1.58995 0.55170 2.66468 -1.53240 3.12681 -0.01671 0.01609 -3.12743 0.01794 -3.12171 -3.13894 0.00460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000018 0.002903 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.060561e-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 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 12 13 13 14 14 14 15 16 16 17 18 19 20 20 20 15 6 6 7 7 10 11 9 10 11 12 13 15 16 17 21 18 22 17 18 20 19 19 23 24 25 26 27 28 29 1.8047 1.2856 1.2832 1.2931 1.2854 1.4922 1.4894 1.4934 1.4202 1.4221 1.4184 1.4176 1.4099 1.4111 1.4082 1.0964 1.4093 1.0952 1.4194 1.4186 1.5172 1.4083 1.406 1.0928 1.0962 1.0962 1.0927 1.104 1.1038 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 5 9 9 10 8 8 12 6 6 8 7 7 8 9 9 17 9 9 18 17 17 18 1 1 10 11 11 19 12 12 14 13 13 14 15 15 16 14 14 14 27 27 28 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 10 10 5 11 11 10 11 11 12 13 13 8 15 15 8 16 16 17 21 21 18 22 22 18 20 20 10 19 19 19 23 23 14 24 24 14 25 25 16 26 26 27 28 29 28 29 29 125.8077 117.1896 117.0013 124.6684 116.767 118.5138 121.13 123.7731 114.9959 119.8397 121.1093 119.0472 118.7083 118.4484 122.7873 121.0112 115.6963 123.2366 120.3252 119.9514 119.7195 120.156 120.0807 119.7401 118.0004 120.9765 121.0142 120.5312 119.148 120.2968 119.7901 119.2312 120.9731 121.1593 119.3724 119.4683 121.3092 119.2312 119.4594 118.8456 120.1396 121.0147 111.5562 111.5621 110.8274 108.1389 107.2308 107.3192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 3 4 4 5 5 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 6 6 8 8 7 7 8 8 9 9 21 21 9 9 22 22 18 18 20 20 17 17 20 20 17 17 17 18 18 18 1 1 10 10 11 11 23 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 8 15 8 15 8 16 8 16 12 13 12 13 6 15 6 15 7 16 7 16 17 21 17 21 18 22 18 22 1 19 1 19 19 23 19 23 14 24 14 24 14 25 14 25 12 24 12 24 13 25 13 25 27 28 29 27 28 29 16 26 16 26 15 26 15 -98.7499 83.8936 81.6591 -95.6974 -144.8173 37.8168 37.6517 -139.7142 -117.9666 61.3149 58.194 -122.5245 -0.3131 176.922 -176.7922 0.4429 8.0609 -174.7771 -175.5649 1.5971 179.3855 0.1135 0.0891 -179.1829 -179.743 2.0126 -0.4559 -178.7003 -2.6667 175.5376 -179.9086 -1.7043 174.9277 -4.2204 -2.373 178.4788 0.0839 -179.8268 179.3576 -0.5531 0.662 -179.1524 178.9124 -0.902 0.1064 -179.983 -178.8218 1.0888 -0.4797 179.3344 178.4481 -1.7379 -149.4887 -28.4224 91.1022 31.6156 152.6818 -87.7936 179.1568 -0.9472 0.9278 -179.1762 1.0243 -178.8708 -179.8427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.6030999999998 AuxInfo=1/0/N:20,17,18,12,13,19,16,14,9,15,11,8,10,1,7,6,4,5,2,3/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:29ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s7s8;s9;s9;;s1s10;s11;s12s14;s13s14;s15s16;s14;s12;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.807903 0.000000 2.925892 2.166856 0.000000 6.589102 6.435439 6.612141 0.000000 6.627979 5.455090 6.326486 2.165132 0.000000 2.959117 1.214186 1.212921 5.929993 5.360108 0.000000 5.968059 5.406625 5.872297 1.218518 1.212378 5.044483 0.000000 4.009851 3.002508 3.401239 3.453074 2.956091 2.523630 2.522216 0.000000 5.205509 3.060725 3.798412 3.888025 2.954403 2.947377 2.942316 1.475108 0.000000 2.692443 2.311961 2.304320 4.624882 4.283921 1.491468 3.788411 1.410128 2.518008 0.000000 4.479916 4.315019 4.585849 2.302718 2.319733 3.790287 1.489686 1.409992 2.514724 2.406120 0.000000 6.097107 4.154230 4.419367 3.856198 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2.421320 5.115361 5.220089 7.123877 1.397516 1.393663 6.486724 6.571455 0.000000 9.176031 5.957184 6.910224 6.994909 5.777709 6.359658 6.322675 5.773209 4.298180 6.627331 6.608991 3.793547 3.794913 1.491798 8.004663 7.993531 2.513930 2.512542 8.614973 0.000000 6.031792 4.756613 4.570705 3.465165 3.664159 4.215499 3.185825 2.700913 2.169416 3.658153 3.110788 1.090702 3.421095 3.415882 4.633649 4.219490 2.154033 3.891183 4.877636 4.666596 0.000000 5.476916 2.450440 4.283089 5.373501 3.742238 3.147864 4.196834 2.721145 2.167294 3.175322 3.717714 3.422432 1.093035 3.419301 4.375079 4.794273 3.894506 2.160636 5.068793 4.671674 4.324847 0.000000 4.850397 6.051150 6.010103 2.661798 3.631223 5.386439 2.655659 3.447616 4.681687 3.895716 2.169712 5.222222 5.665755 7.271301 3.404958 1.097043 6.530055 6.888939 2.164397 8.705514 4.865161 5.681385 0.000000 8.096134 5.825533 6.030064 5.270795 4.889975 5.686496 4.947678 4.639133 3.410196 5.595249 5.242113 2.151769 3.890721 2.166903 6.806143 6.521560 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-8.2240 5.4184 3.3357 -4388.8060 -2507.8322 -474.8811 242.1207 37.6128 197.2400 -185.3706 35.8119 -137.3454 -1148.8302 -868.3176 -507.3970 -12.9768 -11.2622 38.7468 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 0 283.6030999999998 AuxInfo=1/0/N:20,17,18,12,13,19,16,14,9,15,11,8,10,1,7,6,4,5,2,3/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:29ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s7s8;s9;s9;;s1s10;s11;s12s14;s13s14;s15s16;s14;s12;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.398771 0.000000 3.629388 2.286916 0.000000 6.745551 6.870254 6.508635 0.000000 6.789186 5.842814 5.964653 2.283647 0.000000 3.047890 1.285644 1.283222 6.054148 5.328237 0.000000 6.075492 5.748296 5.608990 1.293063 1.285370 5.038098 0.000000 4.139798 3.304664 3.169674 3.603274 2.936399 2.505946 2.534417 0.000000 5.326243 3.562059 3.303397 4.157979 2.901271 2.909255 3.025058 1.493401 0.000000 2.798189 2.373341 2.368969 4.733029 4.289343 1.492198 3.787446 1.420248 2.537792 0.000000 4.591306 4.547197 4.418703 2.371690 2.387082 3.773499 1.489373 1.422150 2.571783 2.397200 0.000000 6.315149 4.758264 3.915561 4.104460 3.171390 3.933023 3.257076 2.519894 1.418352 3.605444 3.211929 0.000000 5.814360 3.259087 3.662519 5.296611 3.579806 3.115022 4.064275 2.535268 1.417625 3.208857 3.675925 2.444153 0.000000 7.891013 5.345176 4.988288 6.160479 4.534946 5.005644 5.181053 4.352025 2.858730 5.228157 5.277381 2.462907 2.465033 0.000000 1.804727 3.179978 3.266189 4.979947 5.017959 2.493728 4.271305 2.484634 3.847272 1.409851 2.786595 4.822569 4.561485 6.613405 0.000000 4.083859 5.043549 4.965827 2.798554 3.529003 4.287998 2.456010 2.492699 3.873942 2.797957 1.411098 4.525999 4.916610 6.654205 2.422941 0.000000 7.519122 5.514668 4.709390 5.198605 4.003277 4.858096 4.394670 3.815133 2.451840 4.822650 4.556259 1.408164 2.817744 1.419379 6.121910 5.906443 0.000000 7.108856 4.298868 4.507181 6.175492 4.326984 4.230230 5.015771 3.824921 2.450156 4.536982 4.891222 2.814370 1.409348 1.418554 5.921127 6.208477 2.432588 0.000000 2.777793 4.488143 4.503028 4.187955 4.722436 3.794235 3.760959 2.889703 4.381206 2.444218 2.437095 5.205492 5.281812 7.237287 1.408284 1.405998 6.589248 6.649915 0.000000 9.314053 6.596457 6.225894 7.463645 5.814133 6.354205 6.556993 5.868982 4.375782 6.708064 6.768559 3.854468 3.856373 1.517218 8.103389 8.154766 2.556042 2.555806 8.753050 0.000000 6.330206 5.345242 4.202203 3.595723 3.324429 4.338602 3.051100 2.730756 2.183244 3.791126 3.061783 1.096384 3.440437 3.451085 4.796625 4.222274 2.171580 3.910697 4.979929 4.726579 0.000000 5.428529 2.709042 3.804260 5.719246 3.971689 2.954131 4.437154 2.758353 2.182996 3.107210 3.874634 3.440251 1.095195 3.451494 4.330560 4.935292 3.912739 2.171884 5.125196 4.726842 4.351431 0.000000 4.957543 6.119927 6.026060 2.492248 3.763599 5.380194 2.620838 3.466101 4.735329 3.890347 2.166005 5.233987 5.801542 7.402090 3.423783 1.092827 6.582381 7.038357 2.180043 8.871309 4.813120 5.850456 0.000000 8.340939 6.508776 5.460912 5.555081 4.642004 5.766099 4.964707 4.686391 3.440476 5.703622 5.273818 2.167716 3.913959 2.178831 6.940560 6.577600 1.096246 3.429184 7.324898 2.761456 2.489411 5.008970 7.161933 0.000000 7.675719 4.595997 5.153897 7.114975 5.128205 4.807659 5.918347 4.700477 3.438217 5.270931 5.782397 3.910537 2.167235 2.177979 6.624204 7.054872 3.429220 1.096230 7.422137 2.761383 5.006890 2.488016 7.895238 4.340117 0.000000 2.905434 5.282999 5.332075 4.867572 5.646749 4.664695 4.633998 3.982381 5.473621 3.434311 3.435032 6.269527 6.352312 8.328954 2.173166 2.180394 7.661329 7.729561 1.092721 9.844277 5.977741 6.135848 2.531443 8.367345 8.478685 0.000000 9.789276 6.888298 6.856770 7.971429 6.107188 6.832217 6.999771 6.367974 4.895880 7.200324 7.256320 4.607410 4.117409 2.179793 8.593886 8.646884 3.424689 2.729211 9.249171 1.103967 5.554133 4.813961 9.354937 3.748366 2.530793 10.339686 0.000000 9.998181 7.482118 6.932707 7.459035 5.965090 7.116040 6.701673 6.362634 4.895646 7.327113 7.100279 4.106067 4.617278 2.179757 8.688952 8.494357 2.716256 3.433991 9.215286 1.103823 4.803036 5.563187 9.116116 2.508442 3.762935 10.300121 1.787711 0.000000 9.447699 6.659232 6.128764 8.226098 6.683938 6.430439 7.314619 6.332637 4.869435 6.994532 7.360509 4.354244 4.337386 2.173267 8.395439 8.704075 3.094872 3.071152 9.170954 1.107408 5.185134 5.164462 9.489260 3.212526 3.175500 10.250484 1.780275 1.781170 0.000000 0.4397751 0.2469343 0.1720928 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= 219 219 219 219 219 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 52449 LenC2= 8922 LenP2D= 29094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.99D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1369.25765720997 -1369.01605829099 0.241598918980 -1367.38709576779 1.628962523201 -1369.50982517030 -2.122729402515 -1369.33379957853 0.176025591767 -1369.73357319502 -0.399773616487 -1369.80201463048 -0.068441435458 -1369.80635743791 -0.004342807434 -1369.81084602951 -0.004488591599 -1369.81230102038 -0.001454990866 -1369.81236586917 -0.000064848791 -1369.81237804208 -0.000012172916 -1369.81250715390 -0.000129111820 -1369.81249651218 0.000010641724 -1369.81250789830 -0.000011386116 -1369.81250823801 -0.000000339710 -1369.81250828882 -0.000000050815 -1369.81250834052 -0.000000051696 -1369.81250835465 -0.000000014133 -1369.81250835485 -0.000000000202 -1369.81250835487 -0.000000000020 -1369.81250835489 -0.000000000017 -1369.81250835 22 1.366017760595e+03 -6.524591362882e+03 2.135576269392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93522044e-01 -2.77234089e-01 -5.44443695e-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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.037980022 0.033674296 0.004786983 0.051305070 0.020846457 0.082617634 -0.025173499 0.066267875 -0.073008333 -0.016225142 -0.062684791 -0.075494222 0.069418255 -0.007819833 0.073956407 -0.020516643 -0.075044023 -0.011409526 -0.047014524 0.061648719 0.000488801 0.003810973 -0.000270019 0.003981427 -0.000703844 0.000043883 0.001312783 -0.002641356 -0.013888274 -0.000754074 -0.009442478 0.008305016 -0.001858733 -0.007086773 -0.003489886 -0.005739079 -0.004018571 0.003106609 0.009594794 0.005468386 -0.001112140 -0.001684635 0.019009054 -0.015443977 -0.001447212 0.001067814 -0.014942859 -0.002626163 0.004937879 0.000003345 -0.002018573 0.000864967 0.000493166 0.003482092 -0.006062034 -0.004176468 -0.000638397 0.013651963 0.002426842 -0.000227288 -0.002434207 -0.001011282 -0.003091457 0.000541397 -0.001930792 0.000031943 0.001258017 0.001689620 0.000110619 0.002846176 -0.000600172 -0.003454798 0.002651712 0.000859811 0.003146162 -0.000000048 0.000854123 0.000572057 0.000379925 0.000021892 0.003690305 0.000460458 -0.001722777 -0.003454077 0.001627095 0.003895639 -0.000865439 0.082617634 0.025631751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1369.84885843247 -1369.84896495208 -0.000106519618 -1369.84896163170 0.000003320383 -1369.84896456108 -0.000002929377 -1369.84896540406 -0.000000842983 -1369.84896629527 -0.000000891212 -1369.84896647311 -0.000000177838 -1369.84896647566 -0.000000002543 -1369.84896647574 -0.000000000088 -1369.84896647576 -0.000000000012 -1369.84896647577 -0.000000000011 -1369.84896648 11 1.364468160467e+03 -6.464208426919e+03 2.106446666951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 402653184 MDV= 73478911 LenX= 73478911 LenY= 73427394 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= 25651 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 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 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-0.38044 0.25271 -1.00131 -0.34386 -0.01462 0.10624 1.38272 -1.33089 -0.57875 -0.08314 0.42022 0.04647 0.05146 -0.16083 -0.44720 -0.43516 -0.41843 0.04538 -0.03800 0.00937 -0.02296 0.08563 0.06316 -0.04146 0.01741 -0.00003 0.00524 -0.00687 -0.00560 -0.05525 0.05223 -0.03251 -0.01091 -0.00460 -0.07174 0.04544 -0.06531 0.05586 0.00464 0.00018 0.00424 -0.01132 -0.00688 -0.00041 0.00259 -0.00619 -0.00181 -0.00091 -0.00098 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74385 1.22398 0.97509 1.00959 1.09660 0.92545 1.79400 1.79096 1.80205 0.22770 0.22793 0.22743 0.81535 0.77667 0.91357 0.76085 0.70873 0.94302 1.13280 0.85873 0.99717 0.93280 1.05696 1.28401 0.93115 0.36214 0.40466 0.19913 1.13281 0.85872 0.99949 0.92656 1.03003 1.21106 1.02843 0.34155 0.36287 0.25152 1.13278 0.85880 0.99298 0.93188 1.22029 1.07413 0.98580 0.40060 0.30410 0.28923 1.13279 0.85876 0.99576 0.93454 0.95291 1.30454 1.01840 0.23938 0.42352 0.30282 1.15965 0.83052 0.88902 0.67902 0.97350 0.99342 0.94213 0.29699 0.19076 0.05244 1.15966 0.83049 0.89196 0.66170 0.96994 0.98614 0.95243 0.17534 0.19156 0.17933 1.17435 0.81372 0.75645 0.45220 0.93346 0.89537 0.76756 -0.12403 -0.07098 0.22585 1.17429 0.81392 0.74611 0.45497 0.86560 0.83699 0.91727 -0.12880 0.18236 -0.20033 1.17433 0.81375 0.75884 0.37768 0.91434 0.79787 0.87084 -0.26211 -0.05632 0.19359 1.17436 0.81380 0.75950 0.42841 0.88831 0.83167 0.85634 -0.11196 -0.08914 0.20786 1.17439 0.81397 0.75287 0.55797 0.91774 0.78564 0.90744 0.08162 0.22566 0.14161 1.17438 0.81398 0.75323 0.55954 0.92357 0.77767 0.91167 0.08316 0.21202 0.15905 1.17445 0.81403 0.76085 0.39869 0.89967 0.76552 0.89680 -0.11496 0.14768 -0.18201 1.17445 0.81385 0.74192 0.73213 0.86744 0.85834 0.82293 0.01681 0.07394 0.24363 1.17438 0.81399 0.75635 0.57516 0.90381 0.95955 0.75066 0.07636 0.16027 0.20706 1.17439 0.81404 0.75262 0.55171 0.91316 0.78737 0.91175 0.11138 0.21134 0.14498 1.17439 0.81404 0.75202 0.55645 0.91312 0.78671 0.91294 0.09750 0.23654 0.13149 1.17436 0.81407 0.75271 0.54849 0.96021 0.88526 0.77620 0.14293 -0.04837 0.20968 1.17419 0.81433 0.72360 0.73220 0.87042 0.92700 0.93677 0.14614 0.23012 0.24904 0.51512 0.24516 0.51383 0.23011 0.50569 0.20692 0.51524 0.24880 0.51521 0.24811 0.50825 0.21557 0.50935 0.26113 0.50964 0.26151 0.50571 0.25268 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 Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H H 0.037172 -0.159553 -0.143040 -0.190593 -0.163421 -0.007441 0.001442 0.176028 0.337619 0.417193 0.240854 -0.358923 -0.368271 0.439274 -0.345422 -0.377593 -0.372751 -0.375212 -0.215559 -0.803800 0.239727 0.256061 0.287393 0.235961 0.236688 0.276180 0.229527 0.228847 0.241613 0.00000 -2.29566117e-01 -1.73262987e-01 -1.27979267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5835 -0.4404 -0.3253 0.8001 -95.6403 -142.8153 -121.3230 12.2894 -0.6496 -1.0318 24.2859 -22.8891 -1.3968 12.2894 -0.6496 -1.0318 82.9521 -14.4654 -26.0034 8.6946 -14.4248 -15.0534 43.5409 -13.1082 1.6495 11.4097 -4457.8541 -2638.7180 -522.2458 215.6518 93.6071 121.2707 -280.8208 100.8380 -212.1944 -1170.6163 -901.3704 -530.4623 -41.1487 24.6317 30.8663 0 -1369.8489665 3.063E-9 3.207E-5 18.0559604,-17.0174606,-1.0384999,9.1368848,-0.4829627,-0.7671377 C01 [X(C13H9Cl1N2O4)] -0.2295661 -0.173263 -0.1279793 @ 0.000019174 0.000030117 0.000007137 -0.000005360 0.000002171 -0.000028549 0.000006967 0.000009436 -0.000005141 0.000020780 0.000056848 0.000050551 0.000005052 0.000005298 0.000008311 -0.000038960 -0.000115599 0.000013741 -0.000073551 0.000007324 -0.000047217 0.000014459 0.000046843 0.000014870 -0.000015961 -0.000003139 -0.000015934 -0.000031864 0.000140664 0.000039292 0.000017945 -0.000099058 -0.000022787 0.000001635 -0.000014994 0.000004710 0.000032792 0.000012040 0.000013071 -0.000011796 -0.000010191 -0.000019831 0.000030954 -0.000103786 -0.000038627 0.000057011 -0.000004827 -0.000007136 0.000020791 0.000003525 0.000008976 -0.000018341 0.000003551 0.000013159 -0.000017155 0.000033082 0.000007990 -0.000010014 0.000005356 0.000002205 0.000000623 -0.000000308 -0.000005624 -0.000005755 -0.000002716 0.000000950 -0.000008079 -0.000006959 0.000002232 -0.000001632 0.000002154 -0.000003150 -0.000000857 0.000001999 -0.000000763 0.000006106 -0.000003298 0.000005313 0.000000648 0.000000963 0.000007705 0.000003060 -0.000003993 -0.000002822 0.000001327 0.000007498 -0.000002632 283.6030999999998 AuxInfo=1/0/N:20,17,18,12,13,19,16,14,9,15,11,8,10,1,7,6,4,5,2,3/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:29ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s7s8;s9;s9;;s1s10;s11;s12s14;s13s14;s15s16;s14;s12;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000266820 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H9ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.6030999999998 0 1 AuxInfo=1/0/N:20,17,18,12,13,19,16,14,9,15,11,8,10,1,7,6,4,5,2,3/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:29ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s7s8;s9;s9;;s1s10;s11;s12s14;s13s14;s15s16;s14;s12;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19963.inp" -scrdir="/scratch/" chk=000266820-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 000266820 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000158 0.000046 0.066145 0.015492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.324140e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1623.4446759616 226 528 226 75 75 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 29 29 29 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 0 283.6030999999998 AuxInfo=1/0/N:20,17,18,12,13,19,16,14,9,15,11,8,10,1,7,6,4,5,2,3/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:29ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s7s8;s9;s9;;s1s10;s11;s12s14;s13s14;s15s16;s14;s12;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.398771 0.000000 3.629389 2.286917 0.000000 6.745550 6.870254 6.508635 0.000000 6.789186 5.842814 5.964653 2.283646 0.000000 3.047889 1.285644 1.283223 6.054148 5.328237 0.000000 6.075491 5.748296 5.608990 1.293063 1.285370 5.038098 0.000000 4.139798 3.304664 3.169675 3.603274 2.936398 2.505947 2.534417 0.000000 5.326242 3.562059 3.303397 4.157978 2.901271 2.909255 3.025058 1.493401 0.000000 2.798188 2.373340 2.368969 4.733030 4.289344 1.492198 3.787447 1.420249 2.537792 0.000000 4.591306 4.547197 4.418704 2.371689 2.387082 3.773499 1.489373 1.422150 2.571783 2.397200 0.000000 6.315149 4.758264 3.915561 4.104460 3.171390 3.933024 3.257076 2.519895 1.418352 3.605445 3.211929 0.000000 5.814360 3.259086 3.662519 5.296610 3.579806 3.115022 4.064275 2.535268 1.417625 3.208857 3.675926 2.444153 0.000000 7.891012 5.345175 4.988288 6.160478 4.534946 5.005644 5.181053 4.352025 2.858730 5.228157 5.277381 2.462907 2.465032 0.000000 1.804727 3.179978 3.266190 4.979947 5.017958 2.493728 4.271305 2.484634 3.847272 1.409851 2.786595 4.822569 4.561485 6.613405 0.000000 4.083859 5.043548 4.965826 2.798554 3.529002 4.287997 2.456009 2.492698 3.873941 2.797957 1.411098 4.525998 4.916610 6.654204 2.422940 0.000000 7.519121 5.514667 4.709390 5.198604 4.003277 4.858096 4.394670 3.815133 2.451840 4.822650 4.556260 1.408164 2.817743 1.419379 6.121910 5.906443 0.000000 7.108856 4.298867 4.507180 6.175491 4.326985 4.230230 5.015771 3.824921 2.450157 4.536982 4.891222 2.814370 1.409348 1.418553 5.921127 6.208476 2.432588 0.000000 2.777793 4.488142 4.503029 4.187955 4.722435 3.794235 3.760959 2.889703 4.381206 2.444218 2.437094 5.205492 5.281812 7.237287 1.408283 1.405998 6.589248 6.649915 0.000000 9.314053 6.596457 6.225894 7.463645 5.814133 6.354206 6.556994 5.868982 4.375783 6.708064 6.768560 3.854468 3.856373 1.517218 8.103390 8.154766 2.556042 2.555807 8.753051 0.000000 6.330206 5.345242 4.202203 3.595723 3.324429 4.338603 3.051101 2.730757 2.183244 3.791126 3.061783 1.096384 3.440437 3.451085 4.796625 4.222274 2.171580 3.910696 4.979929 4.726579 0.000000 5.428529 2.709041 3.804260 5.719246 3.971689 2.954131 4.437155 2.758353 2.182997 3.107211 3.874635 3.440252 1.095195 3.451493 4.330560 4.935292 3.912739 2.171884 5.125196 4.726842 4.351431 0.000000 4.957542 6.119926 6.026060 2.492248 3.763599 5.380194 2.620837 3.466101 4.735329 3.890347 2.166004 5.233987 5.801542 7.402089 3.423783 1.092827 6.582381 7.038356 2.180043 8.871309 4.813120 5.850457 0.000000 8.340938 6.508775 5.460912 5.555080 4.642004 5.766099 4.964706 4.686391 3.440476 5.703622 5.273818 2.167716 3.913959 2.178831 6.940560 6.577599 1.096246 3.429183 7.324898 2.761456 2.489410 5.008969 7.161932 0.000000 7.675719 4.595997 5.153897 7.114974 5.128205 4.807659 5.918347 4.700476 3.438217 5.270931 5.782397 3.910537 2.167235 2.177978 6.624204 7.054871 3.429219 1.096230 7.422136 2.761383 5.006890 2.488016 7.895237 4.340117 0.000000 2.905434 5.282998 5.332075 4.867572 5.646748 4.664694 4.633998 3.982380 5.473620 3.434310 3.435031 6.269526 6.352312 8.328954 2.173166 2.180394 7.661329 7.729560 1.092721 9.844277 5.977741 6.135848 2.531443 8.367344 8.478685 0.000000 9.789276 6.888298 6.856770 7.971429 6.107189 6.832217 6.999771 6.367974 4.895881 7.200325 7.256320 4.607411 4.117409 2.179794 8.593887 8.646883 3.424689 2.729212 9.249171 1.103967 5.554133 4.813961 9.354937 3.748366 2.530792 10.339686 0.000000 9.998181 7.482118 6.932707 7.459035 5.965091 7.116040 6.701673 6.362635 4.895646 7.327113 7.100280 4.106067 4.617278 2.179757 8.688952 8.494357 2.716256 3.433991 9.215286 1.103822 4.803036 5.563187 9.116116 2.508442 3.762935 10.300121 1.787711 0.000000 9.447699 6.659232 6.128763 8.226098 6.683938 6.430440 7.314620 6.332637 4.869436 6.994532 7.360509 4.354244 4.337385 2.173267 8.395439 8.704075 3.094872 3.071152 9.170954 1.107408 5.185134 5.164462 9.489259 3.212526 3.175499 10.250484 1.780275 1.781171 0.000000 C13H9ClN2O4 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 0 283.6030999999998 AuxInfo=1/0/N:20,17,18,12,13,19,16,14,9,15,11,8,10,1,7,6,4,5,2,3/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:29ClO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s7s8;s9;s9;;s1s10;s11;s12s14;s13s14;s15s16;s14;s12;s13;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397751 0.2469343 0.1720928 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= 10153 NPrTT= 52449 LenC2= 8922 LenP2D= 29094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.99D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1369.25832647611 -1368.72301448343 0.535311992679 -1367.56690683679 1.156107646641 -1367.32865591136 0.238250925426 -1369.63916903016 -2.310513118793 -1369.13789010097 0.501278929185 -1369.77924184189 -0.641351740916 -1369.83238115338 -0.053139311495 -1369.83489058828 -0.002509434897 -1369.84620457363 -0.011313985353 -1369.84859635000 -0.002391776369 -1369.84893730029 -0.000340950289 -1369.84896240658 -0.000025106290 -1369.84896895820 -0.000006551622 -1369.84897498325 -0.000006025050 -1369.84897653427 -0.000001551013 -1369.84898088524 -0.000004350970 -1369.84898038158 0.000000503656 -1369.84898064924 -0.000000267657 -1369.84898097443 -0.000000325193 -1369.84898123157 -0.000000257138 -1369.84898123235 -0.000000000779 -1369.84898123381 -0.000000001459 -1369.84898123395 -0.000000000145 -1369.84898123402 -0.000000000065 -1369.84898123 25 1.364467867899e+03 -6.464207833105e+03 2.106446308010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 402653184 MDV= 73478543 LenX= 73478543 LenY= 73427026 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857019. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.26D-14 1.11D-09 XBig12= 6.08D+02 9.62D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.26D-14 1.11D-09 XBig12= 7.69D+02 1.01D+01. 87 vectors produced by pass 2 Test12= 1.26D-14 1.11D-09 XBig12= 1.61D+00 1.49D-01. 87 vectors produced by pass 3 Test12= 1.26D-14 1.11D-09 XBig12= 3.70D-03 5.56D-03. 79 vectors produced by pass 4 Test12= 1.26D-14 1.11D-09 XBig12= 1.36D-06 8.91D-05. 26 vectors produced by pass 5 Test12= 1.26D-14 1.11D-09 XBig12= 1.48D-10 9.67D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.11D-09 XBig12= 3.02D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 456 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.335 -7.398 187.641 -0.527 16.438 119.941 473.420 -16.655 393.640 -12.143 79.463 325.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2223S Sat Mar 3 13:40:52 2018 -100.74586 -18.83220 -18.83115 -18.82064 -18.81853 -14.23897 -14.22976 -10.02221 -10.01185 -10.00485 -9.98991 -9.96935 -9.96787 -9.94249 -9.93201 -9.92534 -9.92348 -9.91802 -9.91724 -9.90183 -9.22466 -7.05091 -7.03659 -7.03590 -1.14040 -1.12912 -0.98593 -0.97374 -0.87384 -0.82657 -0.79878 -0.78061 -0.75407 -0.72234 -0.69131 -0.68303 -0.65793 -0.63644 -0.59684 -0.57023 -0.55200 -0.54282 -0.51753 -0.51549 -0.49480 -0.48387 -0.48151 -0.47116 -0.46385 -0.46179 -0.44375 -0.43369 -0.42667 -0.40471 -0.40104 -0.39935 -0.38858 -0.38332 -0.37829 -0.35393 -0.33989 -0.32746 -0.32312 -0.31399 -0.30830 -0.30076 -0.29399 -0.28598 -0.27935 -0.27749 -0.27148 -0.25746 -0.25008 -0.24084 -0.22932 -0.15520 -0.15285 -0.10096 -0.08767 -0.06066 -0.05231 -0.04597 0.02693 0.03554 0.06192 0.07552 0.07689 0.09231 0.09554 0.11434 0.11979 0.12298 0.12782 0.14020 0.14715 0.15275 0.16244 0.16432 0.17877 0.18367 0.18594 0.18810 0.19719 0.20690 0.21605 0.22368 0.23854 0.23928 0.24108 0.25519 0.27283 0.27524 0.29359 0.29705 0.30121 0.30315 0.30944 0.31931 0.32469 0.32720 0.33219 0.33657 0.35053 0.35495 0.35844 0.36214 0.37387 0.37976 0.38758 0.39284 0.40185 0.40577 0.42115 0.42450 0.43046 0.44125 0.44807 0.46006 0.47590 0.48562 0.48979 0.49821 0.51901 0.52114 0.53082 0.56191 0.56803 0.57155 0.57939 0.58936 0.59521 0.60561 0.62118 0.62332 0.63138 0.64400 0.66040 0.67747 0.68165 0.68636 0.70816 0.72034 0.72670 0.73932 0.76004 0.77315 0.78245 0.79947 0.81055 0.82393 0.83337 0.85046 0.86399 0.88523 0.89473 0.90596 0.93070 0.94421 0.95642 0.97343 0.99282 1.00234 1.03477 1.06398 1.07196 1.08179 1.12634 1.14425 1.15346 1.16594 1.19358 1.19799 1.27306 1.28051 1.30446 1.39285 1.41080 1.47457 1.58138 1.65604 1.67567 1.71050 5.84455 5.87273 5.87948 8.79751 22.21622 22.40721 22.51661 22.52108 22.56098 22.56800 22.60866 22.62802 22.64692 22.66729 22.69688 22.74730 22.77354 31.28969 31.32838 41.44544 41.46951 41.50051 41.52350 217.70307 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 Cl O O O O N N C C C C C C C C C C C C C H H H H H H H H H 0.037111 -0.159560 -0.143035 -0.190568 -0.163424 -0.007424 0.001462 0.175962 0.337751 0.417287 0.240632 -0.358939 -0.368392 0.439190 -0.345382 -0.377474 -0.372673 -0.375167 -0.215543 -0.803797 0.239727 0.256084 0.287395 0.235932 0.236669 0.276195 0.229522 0.228851 0.241608 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 Cl O O O O N N C C C C C C C C C C C C C 0.037111 -0.159560 -0.143035 -0.190568 -0.163424 -0.007424 0.001462 0.175962 0.337751 0.417287 0.240632 -0.119212 -0.112308 0.439190 -0.345382 -0.090080 -0.136741 -0.138499 0.060652 -0.103816 0.00000 -2.04605638e-01 2.18977008e-01 9.68624363e-02 2.55334599e+02 -7.39760895e+00 1.87641058e+02 -5.26794575e-01 1.64380999e+01 1.19940897e+02 -0.0024 -0.0015 -0.0011 4.5849 5.6647 7.0046 38.3094 40.4908 43.9211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2489 40.4775 43.8701 44.8945 57.4040 62.3739 81.6770 119.0200 143.0396 157.3302 164.2768 211.1673 236.8288 266.1416 289.7018 298.5618 346.0429 366.8700 395.3470 402.4024 405.1609 492.0551 503.4087 554.0893 564.8882 567.9819 611.4138 637.6366 676.6443 686.9737 698.4050 718.2473 747.7296 750.2864 766.4845 807.9906 827.6624 831.3808 849.0697 869.3776 956.9187 964.4044 976.4738 990.4861 1004.6912 1032.3185 1048.0129 1122.1161 1129.6090 1142.0679 1172.3323 1199.7526 1218.6765 1226.5483 1244.6728 1264.4040 1310.7707 1352.5230 1365.0843 1370.0594 1397.1112 1399.5003 1401.4128 1410.8038 1432.6242 1469.1474 1474.3839 1509.2035 1556.2339 1575.8444 1589.5200 1622.5800 2978.8287 3061.0250 3090.5712 3123.0985 3129.6439 3145.6328 3156.0391 3174.2150 3191.2538 3.5952 8.6620 1.2196 7.0517 6.3635 6.9640 10.4506 5.6624 11.2859 5.3293 12.4285 9.2441 8.8444 5.7439 6.7452 13.2603 3.0964 6.0683 5.4716 2.9514 5.9383 5.0638 4.7232 6.2714 5.3705 5.0685 7.6810 7.0806 8.2746 7.9716 7.5870 3.8841 6.3367 8.2149 6.4678 3.3620 1.8537 1.4895 1.2515 8.1933 1.3130 1.3550 1.3820 1.4010 4.7511 3.6138 1.5776 8.6049 1.3532 1.4313 2.0655 1.1237 8.7479 2.9189 8.9185 3.3339 1.3078 4.4122 8.4867 8.1853 13.1358 1.2392 6.0322 3.2791 2.8972 1.0991 1.0561 2.8466 7.2231 6.1316 9.3332 6.3459 1.0389 1.0947 1.1000 1.0875 1.0884 1.0969 1.0970 1.0893 1.0978 0.0031 0.0084 0.0014 0.0084 0.0124 0.0160 0.0411 0.0473 0.1360 0.0777 0.1976 0.2429 0.2923 0.2397 0.3335 0.6964 0.2185 0.4812 0.5039 0.2816 0.5743 0.7224 0.7052 1.1344 1.0097 0.9634 1.6917 1.6962 2.2321 2.2165 2.1804 1.1806 2.0874 2.7246 2.2388 1.2932 0.7482 0.6066 0.5316 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