Gaussian 09 GINC-KIMIK2064 CBGUSER 000255582 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 193.54349999999994 0 1 AuxInfo=1/0/N:13,12,9,8,10,11,6,7,1,5,2,3,4/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19ClO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s2s6;s1s8;s9s11;s10;s8;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20339.inp" -scrdir="/scratch/" chk=000255582.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 000255582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 8 8 9 9 10 11 12 13 13 13 11 10 5 5 7 7 8 10 9 11 14 12 15 13 12 16 17 18 19 1.7167 1.2046 1.2182 1.2207 1.4823 1.4034 1.3987 1.524 1.4079 1.398 1.0936 1.3926 1.0981 1.4915 1.4001 1.0923 1.0959 1.1014 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 7 7 8 5 5 6 6 6 11 7 7 12 2 2 6 1 1 8 9 9 11 10 10 10 17 17 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 7 7 8 10 10 6 9 9 11 14 14 12 15 15 6 13 13 8 12 12 11 16 16 17 18 19 18 19 19 124.8661 117.3487 117.7765 119.3006 123.4156 117.2688 121.5721 117.5418 120.8861 119.1951 120.4451 120.3538 119.8752 119.5295 120.5951 120.0424 125.102 114.7936 118.9928 119.0221 121.985 118.7525 120.6286 120.6183 113.7626 111.3774 109.8116 108.2464 107.2064 106.0697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 6 6 14 14 7 7 15 15 2 2 2 6 6 6 1 1 8 8 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 6 9 6 9 5 9 5 9 11 14 11 14 2 13 2 13 12 15 12 15 1 12 1 12 11 16 11 16 17 18 19 17 18 19 9 16 9 16 -169.9595 10.0642 11.0624 -168.9138 -179.2605 0.7149 2.19 -177.8346 -0.1212 -179.2293 178.5167 -0.5913 97.1878 -85.5322 -81.3892 95.8909 179.1164 -1.0049 -0.86 179.0187 179.7623 -0.3349 -1.1288 178.774 0.3993 -179.8755 -179.4781 0.2471 141.0512 18.3863 -98.8058 -36.0707 -158.7356 84.0723 -179.903 0.3717 0.1942 -179.5311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4103 LenP2D= 14286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.11D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00213 0.01018 0.01599 0.01707 0.02057 0.02091 0.02106 0.02115 0.02131 0.02149 0.03214 0.04389 0.06844 0.07396 0.09422 0.15187 0.15478 0.15873 0.16043 0.16133 0.16597 0.19490 0.20678 0.21634 0.23176 0.24340 0.24986 0.25160 0.25681 0.26442 0.28497 0.29490 0.31751 0.33381 0.33608 0.33631 0.33972 0.34102 0.34478 0.34632 0.39340 0.41747 0.44227 0.44940 0.45562 0.48470 0.67001 0.75805 0.91768 0.97252 RFO step: Lambda=-1.88306646D-09. 1 2 3 0.00434195 0.00002007 0.00000000 0.00001755 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.42190 2.37684 2.43715 2.44741 2.79582 2.68153 2.67398 2.88785 2.67010 2.66155 2.06646 2.65784 2.06569 2.87491 2.66762 2.06551 2.09446 2.08160 2.07970 2.16397 2.06621 2.05289 2.05402 2.19586 2.03322 2.09511 2.05224 2.13417 2.09216 2.08403 2.10698 2.08592 2.07919 2.11795 2.07305 2.13386 2.06400 2.07529 2.07666 2.13123 2.06831 2.10876 2.10596 1.88362 1.91343 1.97998 1.88075 1.89015 1.91305 2.96554 -0.23664 -0.19213 2.88886 3.04674 -0.03132 -0.10874 3.09638 0.03225 -3.10568 -3.09676 0.04849 2.18467 -1.12074 -0.97066 2.00711 -3.07228 0.05248 0.00726 3.13203 3.13398 -0.01022 -0.01132 3.12767 0.01573 3.13840 -3.10865 0.01402 1.30733 -0.73666 -2.88155 -1.66441 2.57479 0.42990 3.12457 0.00187 -0.01441 -3.13711 0.00000 0.00000 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 0.00001 -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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00017 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00012 0.00002 0.00000 0.00010 -0.00005 0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00017 0.00016 -0.00008 0.00009 0.00001 -0.00004 0.00016 -0.00013 -0.00002 -0.00001 0.00003 0.00010 0.00039 -0.00059 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00012 0.00005 -0.00029 0.00032 -0.00042 0.00024 0.00206 0.00242 0.00224 0.00260 0.00053 0.00015 0.00107 0.00069 -0.00005 0.00003 -0.00053 -0.00046 -0.00454 -0.00507 -0.00401 -0.00454 -0.00049 -0.00039 -0.00012 -0.00002 -0.00005 -0.00009 -0.00013 -0.00016 -0.00001 0.00007 -0.00012 -0.00004 0.01219 0.01171 0.01156 0.01278 0.01230 0.01216 0.00008 0.00000 0.00012 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00016 0.00003 0.00001 0.00001 -0.00004 0.00000 -0.00013 0.00002 0.00000 0.00010 -0.00005 0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00017 0.00016 -0.00008 0.00009 0.00002 -0.00004 0.00016 -0.00012 -0.00002 -0.00001 0.00003 0.00010 0.00039 -0.00058 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00013 0.00004 -0.00030 0.00031 -0.00042 0.00025 0.00207 0.00242 0.00225 0.00261 0.00053 0.00016 0.00107 0.00070 -0.00004 0.00003 -0.00054 -0.00046 -0.00457 -0.00510 -0.00403 -0.00456 -0.00049 -0.00038 -0.00013 -0.00003 -0.00005 -0.00010 -0.00012 -0.00017 -0.00001 0.00007 -0.00012 -0.00004 0.01219 0.01172 0.01157 0.01278 0.01231 0.01216 0.00007 -0.00001 0.00012 0.00005 3.42191 2.37678 2.43714 2.44745 2.79580 2.68150 2.67397 2.88801 2.67013 2.66156 2.06646 2.65780 2.06569 2.87478 2.66764 2.06551 2.09456 2.08155 2.07971 2.16393 2.06625 2.05289 2.05405 2.19569 2.03338 2.09503 2.05233 2.13418 2.09213 2.08420 2.10686 2.08591 2.07917 2.11798 2.07315 2.13426 2.06342 2.07527 2.07665 2.13126 2.06831 2.10877 2.10595 1.88375 1.91347 1.97969 1.88106 1.88973 1.91330 2.96761 -0.23422 -0.18988 2.89147 3.04727 -0.03117 -0.10766 3.09709 0.03221 -3.10565 -3.09730 0.04802 2.18010 -1.12584 -0.97469 2.00256 -3.07277 0.05209 0.00713 3.13200 3.13393 -0.01032 -0.01144 3.12750 0.01572 3.13847 -3.10876 0.01398 1.31952 -0.72493 -2.86998 -1.65163 2.58710 0.44205 3.12465 0.00187 -0.01429 -3.13706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.021471 0.004343 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.000116e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 6 7 8 8 9 9 10 11 12 13 13 13 11 10 5 5 7 7 8 10 9 11 14 12 15 13 12 16 17 18 19 1.8108 1.2578 1.2897 1.2951 1.4795 1.419 1.415 1.5282 1.413 1.4084 1.0935 1.4065 1.0931 1.5213 1.4116 1.093 1.1083 1.1015 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 7 7 8 5 5 6 6 6 11 7 7 12 2 2 6 1 1 8 9 9 11 10 10 10 17 17 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 4 7 7 8 10 10 6 9 9 11 14 14 12 15 15 6 13 13 8 12 12 11 16 16 17 18 19 18 19 19 123.9865 118.3848 117.6217 117.6869 125.8136 116.4951 120.0412 117.5847 122.2787 119.8722 119.4064 120.7211 119.5147 119.1286 121.3494 118.777 122.2613 118.2586 118.9054 118.9838 122.1106 118.5055 120.8228 120.6627 107.9235 109.6314 113.4446 107.759 108.2975 109.6098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 8 8 10 10 7 7 10 10 7 7 8 8 5 5 6 6 6 6 14 14 7 7 15 15 2 2 2 6 6 6 1 1 8 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 6 9 6 9 5 9 5 9 11 14 11 14 2 13 2 13 12 15 12 15 1 12 1 12 11 16 11 16 17 18 19 17 18 19 9 16 9 169.9132 -13.5587 -11.0084 165.5197 174.5653 -1.7948 -6.2302 177.4097 1.8478 -177.9426 -177.4314 2.7782 125.1723 -64.2138 -55.6148 114.9991 -176.0289 3.0068 0.4161 179.4519 179.5638 -0.5856 -0.6486 179.202 0.9015 179.8171 -178.1123 0.8034 74.9044 -42.2074 -165.1007 -95.3634 147.5247 24.6314 179.0248 0.1074 -0.8257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22403 0.97451 1.00970 1.09158 0.92383 1.78480 1.80210 1.80190 0.22804 0.22675 0.22745 0.70341 0.92214 0.91180 0.54150 0.90181 0.94656 1.13249 0.85916 0.98038 0.84219 1.11512 1.12714 1.15339 0.35780 0.33559 0.23395 1.13260 0.85892 0.98303 0.90798 1.37056 0.93501 1.04352 0.42152 0.17220 0.34597 1.13259 0.85893 0.98029 0.91713 1.13782 1.16560 1.05097 0.29156 0.29448 0.35381 1.15949 0.83052 0.90035 0.56281 1.02381 0.97628 0.98501 0.17990 0.05677 0.28376 1.17435 0.81382 0.76266 0.39770 0.93514 0.91772 0.75725 -0.06069 -0.17994 0.20157 1.17432 0.81383 0.76044 0.40738 0.79989 0.93248 0.86409 -0.01482 -0.13832 0.22428 1.17432 0.81400 0.74917 0.54425 0.90247 0.95169 0.78545 -0.03885 0.20275 0.21840 1.17438 0.81399 0.75679 0.55819 0.91868 0.96328 0.73731 0.05028 0.15654 0.21273 1.17458 0.81373 0.79739 0.33101 0.78379 0.79364 0.90858 0.12419 0.13005 0.03329 1.17440 0.81392 0.75923 0.61208 0.82178 0.95763 0.81135 -0.05403 0.02908 0.24573 1.17435 0.81406 0.75250 0.52506 0.94257 0.91446 0.77593 0.08170 -0.01668 0.21857 1.17416 0.81428 0.72880 0.70072 0.92980 0.94284 0.88683 0.21159 0.23890 0.15404 0.50949 0.20952 0.50392 0.20638 0.51026 0.22146 0.50940 0.24851 0.50518 0.23777 0.49563 0.21154 3.4930 0.0882 2.6009 4.3558 -88.1529 -80.7108 -82.9994 5.2452 -3.9803 -5.2352 -4.1985 3.2435 0.9550 5.2452 -3.9803 -5.2352 -64.0821 18.7383 -4.6339 -1.0697 4.5077 2.5043 -31.0140 12.2619 12.5967 8.5585 -2399.1163 -1075.5371 -209.0720 64.6594 0.1425 59.7698 -6.6367 4.4283 7.1159 -571.3584 -428.4259 -227.1396 -6.2315 -21.7563 -5.8118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:13,12,9,8,10,11,6,7,1,5,2,3,4/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19ClO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s2s6;s1s8;s9s11;s10;s8;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.570255 0.000000 6.761952 5.286362 0.000000 6.769341 3.416595 2.282103 0.000000 6.063293 3.997424 1.289686 1.295116 0.000000 4.103584 2.401653 3.660250 2.800774 2.510868 0.000000 4.587087 3.575798 2.380403 2.375485 1.479483 1.419006 0.000000 2.779958 2.981125 4.804775 4.200728 3.787034 1.415011 2.425230 0.000000 4.088408 4.788080 2.763758 3.625459 2.474129 2.480223 1.412956 2.831909 0.000000 5.270837 1.257767 4.328376 2.658795 3.057236 1.528186 2.624258 2.503397 3.915602 0.000000 1.810791 4.341287 4.987139 4.995224 4.253163 2.443599 2.776341 1.408431 2.421973 3.811794 0.000000 2.783698 5.106990 4.169440 4.793368 3.769500 2.863766 2.435702 2.467812 1.406467 4.388907 1.411644 0.000000 6.290885 2.437051 4.517383 2.876194 3.408932 2.617492 3.355178 3.623065 4.658651 1.521338 4.834754 5.280133 0.000000 2.914669 2.789198 5.778644 4.871416 4.674594 2.171990 3.420163 1.093522 3.925267 2.666766 2.180153 3.456254 3.771834 0.000000 4.967582 5.691046 2.406213 3.925508 2.654834 3.456523 2.166797 3.924359 1.093115 4.788767 3.426615 2.184666 5.395356 5.017623 0.000000 2.918407 6.175320 4.831427 5.757983 4.650714 3.956705 3.433755 3.454914 2.179040 5.481203 2.182016 1.093020 6.343604 4.354401 2.535253 0.000000 6.234716 2.842402 5.451852 3.965771 4.372661 3.142680 4.076325 3.785073 5.248221 2.140259 5.005791 5.643678 1.108340 3.695525 6.065997 6.674294 0.000000 7.277841 2.672230 4.926546 2.982573 3.858491 3.475993 4.122363 4.553741 5.497390 2.157288 5.809987 6.226044 1.101537 4.636332 6.155123 7.300350 1.785097 0.000000 6.416136 3.338585 3.830947 2.637014 2.920655 2.749085 3.044996 3.862355 4.253315 2.204065 4.851466 5.033371 1.100531 4.257193 4.842247 6.039809 1.790384 1.799517 0.000000 1.0702910 0.4748519 0.3480376 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4092 LenP2D= 14184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.57D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1047.64749593962 -1047.16057811506 0.486917824560 -1046.63040338502 0.530174730037 -1047.87593150991 -1.245528124891 -1047.96721205776 -0.091280547846 -1047.91913034788 0.048081709875 -1047.99704054296 -0.077910195074 -1048.00928385238 -0.012243309421 -1048.00953075678 -0.000246904401 -1048.00963347529 -0.000102718506 -1048.00963829086 -0.000004815573 -1048.00963960398 -0.000001313116 -1048.00949446488 0.000145139099 -1048.00949448400 -0.000000019119 -1048.00949459143 -0.000000107432 -1048.00949477369 -0.000000182258 -1048.00949478782 -0.000000014130 -1048.00949479240 -0.000000004581 -1048.00949479259 -0.000000000196 -1048.00949479261 -0.000000000021 -1048.00949479260 0.000000000013 -1048.00949479 21 1.045155581214e+03 -4.172846372524e+03 1.227092041088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37424126e+00 3.46964858e-02 1.02326677e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.043820312 -0.013761866 0.000686301 -0.018007571 -0.034062590 -0.068427711 -0.012604299 0.094773363 -0.012893436 -0.068922584 -0.064287847 0.011259955 0.069141007 -0.022534411 -0.000943666 -0.010736951 -0.002761048 0.001162144 0.012726915 0.003834982 -0.000413418 0.000309517 -0.004533022 -0.001449392 -0.007486694 0.012530214 -0.000204696 0.016387017 0.032718613 0.057423102 -0.022584328 0.006403153 -0.000172588 0.003343881 0.007337363 0.000059827 -0.015362551 -0.011610652 0.015997630 0.000084891 -0.000282318 -0.000106661 -0.000238259 -0.003324780 -0.000129062 0.000714255 0.000074100 0.000190179 0.005627805 0.001717211 0.002304615 0.000155857 -0.002095896 -0.002710513 0.003631779 -0.000134568 -0.001632611 0.094773363 0.025948284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.03019110813 -1048.03304750501 -0.002856396883 -1048.03304660064 0.000000904377 -1048.03305716377 -0.000010563134 -1048.03306767320 -0.000010509431 -1048.03307349728 -0.000005824078 -1048.03307148018 0.000002017097 -1048.03307159370 -0.000000113515 -1048.03307130675 0.000000286946 -1048.03307159489 -0.000000288140 -1048.03307170114 -0.000000106248 -1048.03307170399 -0.000000002852 -1048.03307170417 -0.000000000174 -1048.03307170422 -0.000000000058 -1048.03307170423 -0.000000000006 -1048.03307170 15 1.044132143721e+03 -4.139379978821e+03 1.211059767827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 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 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 -100.737915 -18.822146 -18.820970 -18.778895 -14.231624 -10.022680 -10.012612 -10.003828 -9.976826 -9.966421 -9.964313 -9.963648 -9.914519 -9.216850 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1.046535 1.068202 1.079613 1.093266 1.135049 1.172371 1.188665 1.270504 1.349598 1.400243 1.551846 1.638483 1.726769 5.842138 5.874996 5.875918 8.780505 22.221694 22.458289 22.512663 22.537044 22.588362 22.619730 22.647255 22.730239 31.325057 41.431705 41.510267 41.533277 217.683297 137.016856 29.116491 29.116733 29.116870 22.046620 15.956698 15.956239 15.953658 15.953275 15.953972 15.954628 15.953600 15.954869 21.398197 20.478964 20.497510 20.498102 2.493327 2.663435 2.784314 1.764594 2.333799 2.227642 1.696278 1.567346 2.192677 1.546455 1.619212 2.119559 1.989946 1.637335 1.742974 1.846404 2.231401 1.400780 1.303578 1.363320 1.522607 1.592512 1.537365 1.512470 1.593407 1.704295 1.802387 2.407140 2.307524 1.604524 2.208759 2.001736 2.464676 2.359012 2.486729 1.813194 1.789207 2.026000 2.649766 2.872910 1.996138 1.251824 1.907111 1.596323 1.307959 1.642417 1.131672 1.870728 1.706542 1.806665 1.491208 1.541416 2.124145 1.943824 1.404026 1.352138 1.633028 1.327732 1.626686 1.537296 1.518933 1.548521 2.189545 1.584435 1.970467 1.968629 2.193685 1.758902 2.175087 1.930680 2.356171 2.078637 2.086848 1.828108 2.420064 1.939023 2.601983 2.683660 2.337028 2.593956 2.259904 3.253354 2.174486 2.187888 2.960857 2.543348 2.839751 2.755160 2.510894 2.566788 2.408580 2.631866 2.552652 2.521058 2.528072 2.723598 2.532915 2.756987 2.867746 2.831248 2.912052 2.966920 2.923122 2.936603 3.415229 2.891991 2.646495 2.862130 2.850391 2.678210 2.749120 3.565049 3.392102 4.900988 5.120018 5.364889 16.517002 16.515498 16.576078 34.864794 57.410453 57.413019 57.402932 57.404413 57.382786 57.400454 57.397304 57.385538 80.067105 105.851118 105.845233 105.838562 561.930014 1.044132143721D+03 PT3455.700S 2018-02-13T06:25:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N C C C C C C C C H H H H H H 0.034270 -0.137198 -0.171294 -0.183177 0.041304 0.280428 0.176424 -0.303663 -0.342165 0.109761 -0.171173 -0.182517 -0.781947 0.280992 0.289704 0.268278 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0.99349 1.04653 1.06820 1.07961 1.09327 1.13505 1.17237 1.18867 1.27050 1.34960 1.40024 1.55185 1.63848 1.72677 5.84214 5.87500 5.87592 8.78051 22.22169 22.45829 22.51266 22.53704 22.58836 22.61973 22.64726 22.73024 31.32506 41.43171 41.51027 41.53328 217.68330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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-0.04846 -0.07232 -0.01331 0.00649 0.00064 -0.15279 -0.05131 -0.03345 -0.00343 0.03348 0.01159 0.01090 0.00365 -0.00994 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 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22400 0.97484 1.01001 1.09340 0.92709 1.78297 1.80221 1.80207 0.22869 0.22707 0.22771 0.67351 0.91960 0.91074 0.56858 0.92801 0.96174 1.13257 0.85911 0.98001 0.87681 1.14742 1.10807 1.10218 0.39322 0.30121 0.28539 1.13277 0.85881 0.99251 0.93193 1.34846 0.89309 1.04190 0.43576 0.19693 0.36202 1.13278 0.85880 0.99189 0.94377 1.14085 1.10427 1.03617 0.32602 0.29593 0.35703 1.15966 0.83046 0.89357 0.65216 0.99870 0.94907 0.96284 0.17375 0.06465 0.29652 1.17440 0.81383 0.76181 0.43391 0.92291 0.90827 0.75767 -0.05240 -0.19742 0.20634 1.17436 0.81386 0.76170 0.41165 0.78852 0.93471 0.85573 -0.04371 -0.14618 0.22181 1.17437 0.81397 0.75293 0.56135 0.89630 0.95760 0.76484 -0.02523 0.19120 0.21272 1.17439 0.81401 0.75779 0.56022 0.91277 0.96095 0.73820 0.05714 0.15114 0.21221 1.17468 0.81378 0.79618 0.37885 0.78587 0.80540 0.84307 0.12773 0.09973 0.05292 1.17453 0.81394 0.75453 0.65344 0.78130 0.94514 0.80082 -0.04337 0.00049 0.24494 1.17438 0.81408 0.75464 0.53776 0.93578 0.91530 0.76543 0.07221 -0.00356 0.21872 1.17421 0.81429 0.73108 0.69425 0.91671 0.93688 0.88080 0.19635 0.21657 0.16741 0.50673 0.19964 0.50448 0.20184 0.50882 0.21924 0.50088 0.25930 0.50279 0.22197 0.50919 0.25205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N C C C C C C C C H H H H H H -0.006093 -0.185993 -0.194184 -0.187497 0.018610 0.270667 0.227546 -0.300039 -0.338808 0.121792 -0.125754 -0.184754 -0.728560 0.293635 0.293677 0.271937 0.239815 0.275240 0.238761 0.00000 1.23235598e+00 3.66381183e-01 9.88847995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1323 0.9312 2.5134 4.1226 -88.2292 -83.6229 -82.4833 6.4542 -3.5099 -7.2542 -3.4507 1.1556 2.2951 6.4542 -3.5099 -7.2542 -80.9291 43.6702 -2.9192 -3.7474 0.9585 3.9489 -36.8863 11.5233 13.8488 9.0102 -2519.9032 -1167.8974 -199.0330 63.8484 39.4197 31.3776 -49.6735 51.1417 -3.9602 -588.4720 -448.0585 -228.9692 -7.4924 3.6776 -5.2861 0 -1048.0330717 6.376E-9 4.217E-6 -2.5655129,0.8591266,1.7063864,4.7985312,-2.6095331,-5.3933138 C01 [X(C8H6Cl1N1O3)] 1.232356 0.3663812 0.988848 @ 0.000001820 -0.000004675 0.000005474 0.000000631 -0.000000947 0.000005265 0.000000937 0.000003304 -0.000007969 0.000003469 0.000006377 -0.000005626 -0.000001235 -0.000004414 -0.000008806 -0.000000725 -0.000002965 0.000003187 0.000002395 -0.000000078 -0.000001599 0.000001205 -0.000003047 0.000002540 0.000003216 -0.000000931 -0.000003907 -0.000006412 0.000000950 0.000000288 -0.000002008 -0.000002691 0.000002861 0.000001927 -0.000001834 -0.000001344 -0.000006750 0.000015608 -0.000000584 -0.000000686 -0.000001929 0.000006356 0.000002363 -0.000001095 -0.000007004 0.000002149 -0.000002968 -0.000002587 -0.000002681 0.000003266 0.000007899 0.000001834 -0.000003583 0.000003880 -0.000001450 0.000001651 0.000001676 193.54349999999994 AuxInfo=1/0/N:13,12,9,8,10,11,6,7,1,5,2,3,4/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19ClO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s2s6;s1s8;s9s11;s10;s8;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000255582 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.54349999999994 0 1 AuxInfo=1/0/N:13,12,9,8,10,11,6,7,1,5,2,3,4/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19ClO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s2s6;s1s8;s9s11;s10;s8;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21674.inp" -scrdir="/scratch/" chk=000255582-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 000255582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000063 0.000020 0.103641 0.031590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.711673e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.1550565550 150 348 150 51 51 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:13,12,9,8,10,11,6,7,1,5,2,3,4/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19ClO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s2s6;s1s8;s9s11;s10;s8;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.570255 0.000000 6.761952 5.286362 0.000000 6.769340 3.416595 2.282102 0.000000 6.063292 3.997424 1.289685 1.295116 0.000000 4.103583 2.401654 3.660250 2.800774 2.510867 0.000000 4.587087 3.575798 2.380403 2.375485 1.479484 1.419005 0.000000 2.779958 2.981126 4.804774 4.200727 3.787034 1.415010 2.425229 0.000000 4.088408 4.788080 2.763758 3.625459 2.474129 2.480222 1.412956 2.831908 0.000000 5.270836 1.257767 4.328375 2.658795 3.057235 1.528186 2.624258 2.503396 3.915601 0.000000 1.810791 4.341288 4.987139 4.995223 4.253163 2.443598 2.776341 1.408431 2.421972 3.811793 0.000000 2.783699 5.106990 4.169439 4.793367 3.769500 2.863765 2.435701 2.467812 1.406466 4.388907 1.411644 0.000000 6.290884 2.437051 4.517382 2.876194 3.408932 2.617492 3.355178 3.623065 4.658650 1.521338 4.834753 5.280132 0.000000 2.914668 2.789198 5.778643 4.871416 4.674594 2.171990 3.420162 1.093522 3.925266 2.666765 2.180153 3.456254 3.771834 0.000000 4.967582 5.691046 2.406213 3.925508 2.654834 3.456523 2.166797 3.924359 1.093116 4.788767 3.426615 2.184666 5.395356 5.017624 0.000000 2.918407 6.175320 4.831427 5.757983 4.650714 3.956704 3.433755 3.454914 2.179040 5.481203 2.182016 1.093020 6.343604 4.354401 2.535253 0.000000 6.234716 2.842401 5.451852 3.965771 4.372660 3.142681 4.076325 3.785073 5.248221 2.140259 5.005792 5.643678 1.108340 3.695526 6.065998 6.674294 0.000000 7.277841 2.672230 4.926545 2.982573 3.858491 3.475993 4.122362 4.553741 5.497390 2.157288 5.809987 6.226044 1.101537 4.636332 6.155123 7.300349 1.785096 0.000000 6.416135 3.338585 3.830947 2.637014 2.920655 2.749085 3.044996 3.862354 4.253314 2.204065 4.851466 5.033371 1.100530 4.257193 4.842247 6.039809 1.790384 1.799517 0.000000 C8H6ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:13,12,9,8,10,11,6,7,1,5,2,3,4/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19ClO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s5s6;s6;s7;s2s6;s1s8;s9s11;s10;s8;s9;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.0702912 0.4748520 0.3480376 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= 4465 NPrTT= 22868 LenC2= 4092 LenP2D= 14184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.57D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1047.65172030446 -1047.04721498727 0.604505317185 -1045.92772338781 1.119491599461 -1047.80352439525 -1.875801007437 -1047.89593622073 -0.092411825481 -1047.92176752360 -0.025831302863 -1048.02150866532 -0.099741141722 -1048.03183159065 -0.010322925337 -1048.03275185252 -0.000920261863 -1048.03304851305 -0.000296660529 -1048.03307323102 -0.000024717970 -1048.03308959675 -0.000016365732 -1048.03309793127 -0.000008334525 -1048.03309939643 -0.000001465157 -1048.03306975558 0.000029640855 -1048.03306989035 -0.000000134778 -1048.03306950159 0.000000388764 -1048.03306988691 -0.000000385323 -1048.03306999779 -0.000000110881 -1048.03307000088 -0.000000003090 -1048.03307000109 -0.000000000204 -1048.03307000114 -0.000000000049 -1048.03307000114 -0.000000000006 -1048.03307000 23 1.044132061394e+03 -4.139379839828e+03 1.211059651878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860755. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.41D-15 1.67D-09 XBig12= 5.09D+02 1.56D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.41D-15 1.67D-09 XBig12= 3.66D+02 4.39D+00. 57 vectors produced by pass 2 Test12= 8.41D-15 1.67D-09 XBig12= 1.39D+00 1.90D-01. 57 vectors produced by pass 3 Test12= 8.41D-15 1.67D-09 XBig12= 1.82D-03 5.29D-03. 51 vectors produced by pass 4 Test12= 8.41D-15 1.67D-09 XBig12= 4.96D-07 7.09D-05. 12 vectors produced by pass 5 Test12= 8.41D-15 1.67D-09 XBig12= 4.45D-11 8.61D-07. 2 vectors produced by pass 6 Test12= 8.41D-15 1.67D-09 XBig12= 6.73D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 293 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.574 -2.867 129.477 -0.681 -5.894 57.813 349.388 -10.797 318.881 -11.814 -42.359 101.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.200S 2018-02-13T06:28:39.000+01:00 -100.73792 -18.82215 -18.82097 -18.77890 -14.23163 -10.02268 -10.01261 -10.00383 -9.97683 -9.96642 -9.96432 -9.96365 -9.91452 -9.21686 -7.04276 -7.02904 -7.02821 -1.13065 -0.97823 -0.97425 -0.85852 -0.81659 -0.75079 -0.74709 -0.69426 -0.65526 -0.61632 -0.57811 -0.53195 -0.50337 -0.49275 -0.48326 -0.46339 -0.45289 -0.44167 -0.43400 -0.41033 -0.39882 -0.38991 -0.38423 -0.37501 -0.35425 -0.33256 -0.32595 -0.30111 -0.28821 -0.28299 -0.27599 -0.26731 -0.25716 -0.22545 -0.15937 -0.10609 -0.08106 -0.06447 -0.04195 0.03466 0.05097 0.08288 0.09262 0.11012 0.11398 0.11878 0.13486 0.14832 0.15868 0.17042 0.17713 0.18739 0.20076 0.20563 0.21765 0.24168 0.25366 0.26117 0.27182 0.29249 0.30033 0.30744 0.31888 0.32763 0.34001 0.34908 0.35999 0.36672 0.37557 0.37834 0.39935 0.42025 0.42835 0.43341 0.45406 0.46771 0.49306 0.50143 0.52928 0.54236 0.56043 0.57235 0.58468 0.59415 0.61247 0.64148 0.66027 0.66741 0.69044 0.71854 0.72409 0.75195 0.76609 0.77733 0.80417 0.83723 0.84992 0.87342 0.90218 0.90785 0.94641 0.97746 0.99349 1.04652 1.06821 1.07961 1.09327 1.13505 1.17236 1.18867 1.27051 1.34960 1.40024 1.55184 1.63848 1.72677 5.84213 5.87499 5.87591 8.78049 22.22169 22.45829 22.51266 22.53704 22.58836 22.61973 22.64725 22.73024 31.32505 41.43170 41.51027 41.53327 217.68329 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N C C C C C C C C H H H H H H -0.006108 -0.185984 -0.194175 -0.187494 0.018597 0.270666 0.227575 -0.299998 -0.338870 0.121743 -0.125716 -0.184779 -0.728526 0.293642 0.293686 0.271945 0.239812 0.275238 0.238747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N C C C C C C C C -0.006108 -0.185984 -0.194175 -0.187494 0.018597 0.270666 0.227575 -0.006355 -0.045185 0.121743 -0.125716 0.087165 0.025272 0.00000 -1.18240271e+00 -3.87399805e-01 1.04042416e+00 1.68574041e+02 -2.86674972e+00 1.29477464e+02 -6.81289199e-01 -5.89362280e+00 5.78125145e+01 -5.3391 -0.0023 -0.0017 -0.0015 7.6891 10.8050 16.6355 65.6493 81.3293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9465 65.6426 81.3195 97.7067 118.6162 163.0571 190.7709 250.6032 295.1779 309.7453 328.4134 352.7332 436.5907 485.9952 511.9002 554.3914 606.8951 618.2046 659.3789 666.1252 737.5235 746.7398 814.5017 840.9419 894.5423 972.3679 978.5815 1010.7423 1041.8598 1081.8036 1098.7030 1143.7128 1211.5138 1224.2543 1259.7984 1355.0005 1375.5918 1383.6665 1395.6633 1441.8810 1445.6934 1454.1264 1566.0676 1590.6911 1607.5287 2988.8773 3086.4063 3131.3048 3172.4547 3173.0348 3189.5864 4.5800 1.5951 7.1554 3.2372 5.6223 8.8016 4.2421 6.3067 14.1770 5.0063 6.0917 6.9687 3.5819 6.6373 5.0447 4.8173 5.1289 3.7239 5.6273 6.7557 4.8926 7.6408 7.6605 1.4260 1.4281 2.1781 1.3660 1.6651 4.0012 2.9002 2.0795 1.6414 7.4155 3.3767 1.4047 6.4531 1.3031 3.8684 7.8871 1.3158 1.4243 1.2756 7.0390 8.4191 9.8055 1.0410 1.0908 1.1021 1.0896 1.0926 1.0977 0.0007 0.0040 0.0279 0.0182 0.0466 0.1379 0.0910 0.2334 0.7278 0.2830 0.3871 0.5109 0.4023 0.9236 0.7789 0.8723 1.1130 0.8385 1.4415 1.7662 1.5680 2.5103 2.9943 0.5942 0.6733 1.2134 0.7707 1.0023 2.5590 1.9998 1.4790 1.2650 6.4128 2.9818 1.3135 6.9806 1.4528 4.3635 9.0517 1.6118 1.7539 1.5892 10.1714 12.5513 14.9292 5.4791 6.1223 6.3667 6.4613 6.4812 6.5798 3.0147 1.0733 2.6227 2.8114 1.3362 1.1744 7.1575 1.1492 1.6364 0.8334 0.1946 4.4362 3.8454 18.1111 25.6365 1.4026 2.9786 1.5178 10.7877 11.0205 3.2586 2.4223 55.2410 36.9696 21.2657 12.2764 1.6842 8.2786 2.1613 53.6533 6.0394 8.1918 188.4561 253.4285 35.6730 159.6897 38.3779 24.9974 19.9507 18.2280 18.7983 9.8568 107.8969 28.9869 103.7261 2.2973 7.2570 10.0959 1.9155 0.7071 1.7010 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 -0.01 -0.06 -0.18 0.16 0.18 0.02 0.04 0.19 -0.03 -0.06 -0.21 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.03 0.00 0.00 -0.02 0.01 0.01 0.04 -0.02 0.02 0.04 0.00 0.00 -0.02 0.00 0.00 0.02 0.20 -0.15 -0.10 0.00 0.00 -0.04 0.01 0.01 0.07 0.01 0.00 0.03 0.53 0.10 -0.13 0.30 -0.50 -0.27 -0.03 -0.13 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.02 0.03 0.10 -0.03 -0.02 -0.14 0.00 0.00 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