Gaussian 09 GINC-KIMIK2124 CBGUSER 000035658 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 137.5266 0 1 AuxInfo=1/0/N:7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2C3C3CCC3HHHHHH/rB:;;;s2s4;s2s3;s5;s6;s1s3s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15832.inp" -scrdir="/scratch/" chk=000035658.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 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 (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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 5 6 6 9 5 9 7 8 10 11 12 13 14 15 1.7085 1.3429 1.3428 1.3428 1.3428 1.3428 1.3428 1.4906 1.4907 1.0945 1.0944 1.0939 1.0945 1.094 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 2 2 4 2 2 3 5 5 5 10 10 11 6 6 6 13 13 14 1 1 3 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 9 9 4 7 7 3 8 8 10 11 12 11 12 12 13 14 15 14 15 15 3 4 4 113.3654 113.3673 113.3654 126.6325 116.6945 116.673 126.6323 116.6953 116.6724 110.6968 110.9307 109.7307 108.037 108.7248 108.6572 110.6553 109.7388 110.9628 108.7389 108.0364 108.6449 116.687 116.6759 126.6371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 9 9 6 6 9 9 5 5 2 2 2 4 4 4 2 2 2 3 3 3 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 6 6 6 6 9 9 5 5 9 9 7 7 7 7 7 7 8 8 8 8 8 8 4 7 3 8 2 8 1 4 2 7 1 3 10 11 12 10 11 12 13 14 15 13 14 15 0.014 -179.9655 -0.0193 179.9612 0.0246 -179.9559 179.9972 -0.0257 -0.0149 179.9646 179.9985 0.0213 -146.0427 -26.117 93.9523 33.9757 153.9015 -86.0293 144.7197 -95.2787 24.801 -35.2977 84.7038 -155.2165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2358 LenP2D= 8461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00888 0.00891 0.01634 0.01663 0.02448 0.02448 0.02457 0.06960 0.06981 0.07333 0.07598 0.07603 0.15907 0.15946 0.16000 0.16000 0.16000 0.16173 0.16286 0.24882 0.24998 0.24999 0.25000 0.26440 0.27626 0.33378 0.34273 0.34293 0.34296 0.34300 0.34360 0.34512 0.35699 0.49693 0.51906 0.54504 0.56571 0.56585 0.58551 RFO step: Lambda=-4.84047971D-07. 1 2 3 0.00102962 0.00000125 0.00000000 0.00000164 0.00000147 0.00000147 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.42327 2.59147 2.59108 2.60500 2.55116 2.60467 2.55155 2.83574 2.83575 2.08088 2.07930 2.09206 2.08118 2.09199 2.07906 2.03201 1.99575 1.99568 2.15859 2.07098 2.05353 2.15854 2.07158 2.05299 1.92731 1.92661 1.91396 1.93758 1.87375 1.88327 1.92721 1.91411 1.92656 1.87240 1.93726 1.88496 2.02880 2.02860 2.22577 0.00343 -3.12431 -0.00342 3.12463 0.00474 -3.12344 3.13887 -0.00666 -0.00477 3.12310 -3.13886 0.00668 -2.58500 -0.43584 1.63680 0.56960 2.71877 -1.49178 2.56133 -1.66210 0.41268 -0.59298 1.46677 -2.74163 0.00001 -0.00019 -0.00020 -0.00006 0.00000 -0.00006 0.00001 0.00005 0.00005 0.00001 0.00002 -0.00004 0.00001 -0.00004 0.00002 0.00018 0.00005 0.00005 -0.00009 0.00010 -0.00001 -0.00009 0.00011 -0.00002 0.00002 0.00002 0.00003 -0.00008 0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00008 0.00000 0.00005 0.00005 -0.00010 -0.00003 0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00005 -0.00002 0.00006 -0.00001 0.00002 -0.00002 0.00002 0.00005 -0.00006 -0.00002 0.00001 -0.00039 -0.00002 -0.00002 -0.00008 0.00013 -0.00008 0.00013 0.00004 0.00004 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00005 0.00015 0.00015 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00003 -0.00019 0.00009 0.00006 0.00002 0.00003 0.00000 0.00009 -0.00019 0.00005 0.00014 0.00014 -0.00026 0.00002 -0.00008 -0.00002 0.00008 0.00010 0.00000 0.00021 -0.00021 -0.00010 0.00000 -0.00021 0.00021 0.00018 -0.00005 0.00004 0.00008 -0.00015 -0.00006 -0.00018 -0.00003 0.00005 -0.00008 0.00006 0.00014 0.00020 -0.00044 -0.00045 -0.00011 -0.00010 -0.00013 -0.00009 0.00004 0.00004 0.00003 0.00005 -0.00011 0.00002 -0.00011 0.00005 0.00053 0.00015 0.00015 -0.00032 0.00039 -0.00010 -0.00032 0.00041 -0.00012 0.00002 0.00004 0.00030 -0.00072 0.00023 0.00014 0.00002 0.00029 0.00005 0.00024 -0.00072 0.00013 0.00009 0.00008 -0.00017 -0.00182 0.00135 0.00179 -0.00127 -0.00131 0.00172 -0.00058 0.00087 0.00137 -0.00177 0.00055 -0.00089 -0.00084 -0.00171 -0.00132 0.00215 0.00128 0.00166 0.00059 0.00108 0.00145 -0.00229 -0.00180 -0.00143 -0.00019 -0.00046 -0.00047 -0.00020 0.00003 -0.00021 0.00004 0.00008 0.00008 0.00004 0.00007 -0.00013 0.00004 -0.00013 0.00007 0.00057 0.00030 0.00030 -0.00036 0.00041 -0.00008 -0.00036 0.00043 -0.00010 0.00004 0.00005 0.00033 -0.00091 0.00032 0.00019 0.00004 0.00032 0.00005 0.00034 -0.00090 0.00018 0.00022 0.00021 -0.00043 -0.00180 0.00127 0.00177 -0.00120 -0.00121 0.00172 -0.00037 0.00066 0.00127 -0.00177 0.00034 -0.00069 -0.00067 -0.00176 -0.00129 0.00222 0.00113 0.00160 0.00041 0.00105 0.00150 -0.00237 -0.00174 -0.00129 3.42308 2.59101 2.59061 2.60480 2.55118 2.60446 2.55159 2.83582 2.83583 2.08093 2.07937 2.09193 2.08122 2.09185 2.07914 2.03258 1.99605 1.99597 2.15823 2.07139 2.05345 2.15818 2.07200 2.05289 1.92735 1.92666 1.91429 1.93668 1.87407 1.88346 1.92725 1.91443 1.92661 1.87274 1.93636 1.88514 2.02902 2.02882 2.22534 0.00163 -3.12304 -0.00165 3.12344 0.00353 -3.12172 3.13850 -0.00600 -0.00350 3.12133 -3.13852 0.00599 -2.58567 -0.43759 1.63552 0.57182 2.71990 -1.49018 2.56175 -1.66105 0.41418 -0.59535 1.46503 -2.74292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000059 0.003378 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.753996e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 5 6 6 9 5 9 7 8 10 11 12 13 14 15 1.8115 1.3713 1.3711 1.3785 1.35 1.3783 1.3502 1.5006 1.5006 1.1012 1.1003 1.1071 1.1013 1.107 1.1002 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 6 5 2 2 4 2 2 3 5 5 5 10 10 11 6 6 6 13 13 14 1 1 3 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 6 9 9 4 7 7 3 8 8 10 11 12 11 12 12 13 14 15 14 15 15 3 4 4 116.4256 114.3482 114.3439 123.6784 118.6584 117.6588 123.6752 118.6925 117.6279 110.4268 110.3868 109.6617 111.0152 107.3581 107.9033 110.4211 109.6703 110.3837 107.2804 110.9969 108.0002 116.2418 116.2304 127.5274 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 6 6 5 5 9 9 6 6 9 9 5 5 2 2 2 4 4 4 2 2 2 3 3 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 5 5 6 6 6 6 9 9 5 5 9 9 7 7 7 7 7 7 8 8 8 8 8 4 7 3 8 2 8 1 4 2 7 1 3 10 11 12 10 11 12 13 14 15 13 14 0.1968 -179.0098 -0.1959 179.0283 0.2717 -178.9601 179.8441 -0.3818 -0.2733 178.9407 -179.8434 0.3825 -148.1096 -24.9715 93.782 32.6357 155.7738 -85.4726 146.7535 -95.2315 23.6448 -33.9752 84.0398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5266 AuxInfo=1/0/N:7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2C3C3CCC3HHHHHH/rB:;;;s2s4;s2s3;s5;s6;s1s3s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.389601 0.000000 2.604350 2.399609 0.000000 2.604230 2.399654 2.399601 0.000000 3.820462 1.342896 2.681128 1.342787 0.000000 3.820567 1.342826 1.342808 2.681159 2.244301 0.000000 5.015613 2.413206 4.171687 2.412837 1.490559 3.612956 0.000000 5.015905 2.413318 2.413007 4.171902 3.613153 1.490743 4.826502 0.000000 1.708500 2.681101 1.342764 1.342805 2.244192 2.244200 3.612685 3.612849 0.000000 5.025278 3.267932 4.672138 2.569377 2.138453 4.337604 1.094539 5.641543 3.873113 0.000000 5.872435 2.540916 4.675978 3.295376 2.141294 3.857229 1.094448 4.830596 4.358432 1.771343 0.000000 5.398828 2.955857 4.656034 2.897158 2.125888 4.116375 1.093928 5.283788 4.077118 1.778607 1.777781 0.000000 5.031839 3.262661 2.575097 4.671692 4.333758 2.138070 5.635294 1.094503 3.876447 6.338751 5.668809 6.185452 0.000000 5.387749 2.965730 2.887610 4.656336 4.123164 2.126190 5.294771 1.093980 4.070838 6.197401 5.357793 5.548524 1.778778 0.000000 5.877618 2.536912 3.299595 4.676806 3.855143 2.141948 4.826216 1.094572 4.361700 5.677044 4.582168 5.334995 1.771407 1.777788 0.000000 1.9449446 1.1849239 0.7432475 -10.00469 -10.00468 -9.90148 -9.90146 -9.20770 -7.03310 -7.02038 -7.01803 -0.99539 -0.88416 -0.87408 -0.80416 -0.71167 -0.68990 -0.60187 -0.58198 -0.54357 -0.46385 -0.45706 -0.40605 -0.40066 -0.38698 -0.38357 -0.35891 -0.35092 -0.33289 -0.32656 -0.30145 -0.28995 -0.27712 -0.23831 -0.23617 -0.09632 -0.09465 0.01802 0.04098 0.09474 0.10032 0.11652 0.14620 0.15011 0.16311 0.16804 0.17227 0.18295 0.20963 0.21313 0.21870 0.23968 0.24333 0.25028 0.26383 0.28172 0.29812 0.33965 0.34712 0.35189 0.36499 0.36853 0.39861 0.42502 0.42567 0.49150 0.52494 0.52558 0.56081 0.56331 0.56342 0.59398 0.62201 0.62688 0.68212 0.68601 0.71137 0.73810 0.74406 0.79947 0.81403 0.83656 0.90414 0.92057 0.94400 1.06342 1.08034 1.08215 1.10506 1.12006 1.23089 1.27492 1.31610 1.38589 1.40271 5.85460 5.87777 5.88278 8.86249 22.39941 22.41955 22.42843 22.62290 22.62687 31.45215 31.49146 31.50979 217.78263 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 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 -100.72643 -14.03509 -14.03509 -14.02715 -10.04002 -10.00469 -10.00468 -9.90148 -9.90146 -9.20770 -7.03310 -7.02038 -7.01803 -0.99539 -0.88416 -0.87408 -0.80416 -0.71167 -0.68990 -0.60187 -0.58198 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5.151798 3.325062 2.614850 4.744792 4.439070 2.148953 5.761726 1.101313 3.928423 6.478344 5.799487 6.301340 0.000000 5.516341 3.028316 2.937099 4.727598 4.219540 2.143762 5.406016 1.107032 4.123455 6.313189 5.461617 5.652405 1.778406 0.000000 6.028685 2.588437 3.352816 4.752919 3.941558 2.147636 4.936058 1.100193 4.421216 5.806350 4.689910 5.437064 1.814285 1.785689 0.000000 1.8598445 1.1212339 0.7057218 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= 107 107 107 107 107 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2350 LenP2D= 8375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 107 107 107 107 107 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -817.666315787219 -817.670091385501 -0.003775598282 -817.847312756064 -0.177221370562 -817.852766426361 -0.005453670298 -817.870956581408 -0.018190155047 -817.873417516498 -0.002460935091 -817.873513932397 -0.000096415898 -817.873522313198 -0.000008380801 -817.873522648640 -0.000000335443 -817.873522788505 -0.000000139865 -817.873522791767 -0.000000003262 -817.873522844732 -0.000000052966 -817.873522848163 -0.000000003431 -817.873522848615 -0.000000000452 -817.873522848627 -0.000000000011 -817.873522848623 0.000000000004 -817.873522849 16 8.157469747504e+02 -2.918971888493e+03 7.890881801439e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19634995. IVT= 56420 IEndB= 56420 NGot= 4160749568 MDV= 4142054584 LenX= 4142054584 LenY= 4142042043 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.09536540e-01 -1.65143868e-04 -3.34447231e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.045682238 0.000042690 0.000012551 -0.008864610 -0.000034164 -0.000601500 0.017522704 0.003719818 0.000352111 0.017485988 -0.003695088 0.000344299 -0.024356275 -0.037782796 0.001780657 -0.024692114 0.037700962 0.001715575 -0.002765417 -0.005355907 0.007230281 -0.003091751 0.005093420 0.007116528 -0.014510568 0.000054797 -0.001389439 0.004672496 -0.004203502 -0.000676876 -0.004940043 0.002614216 -0.001068912 -0.001202187 -0.004098241 -0.006605934 0.004689008 0.004370341 -0.000548750 -0.000910711 0.004239422 -0.006519286 -0.004718758 -0.002665968 -0.001141305 0.045682238 0.012926399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -817.884379531286 -817.884493958932 -0.000114427646 -817.884491972827 0.000001986105 -817.884495919173 -0.000003946346 -817.884509153067 -0.000013233895 -817.884508836581 0.000000316486 -817.884509337656 -0.000000501074 -817.884509365999 -0.000000028343 -817.884509385828 -0.000000019829 -817.884509385925 -0.000000000097 -817.884509385955 -0.000000000031 -817.884509385962 -0.000000000007 -817.884509386 12 8.150552570058e+02 -2.895961366793e+03 7.780871886041e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19634024. IVT= 56420 IEndB= 56420 NGot= 4160749568 MDV= 4142054584 LenX= 4142054584 LenY= 4142042043 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= 6105 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 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 -100.717292 -14.040310 -14.040290 -14.033332 -10.044363 -10.015428 -10.015424 -9.912695 -9.912690 -9.196301 -7.022239 -7.008990 -7.007151 -0.977341 -0.864631 -0.863161 -0.777026 -0.711260 -0.690813 -0.599712 -0.584351 -0.534403 -0.455733 -0.446252 -0.402804 -0.399070 -0.387962 -0.380053 -0.365896 -0.361891 -0.329796 -0.324211 -0.298076 -0.281445 -0.272665 -0.237571 -0.235726 -0.104921 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2.006307 1.792631 1.934710 3.027912 2.240184 1.075922 1.283597 0.990014 1.384691 1.407560 1.223624 1.095526 1.079573 1.668359 1.811632 2.110941 1.186785 1.022833 1.046525 1.254690 1.363311 1.738880 2.137368 2.426839 1.723290 1.532551 1.778656 1.741636 3.162645 1.839713 2.699129 3.774394 2.697491 2.104221 3.204032 2.213512 2.044606 2.675344 2.003424 2.044217 2.706628 2.617275 3.044695 2.500662 2.489429 2.623052 2.488872 2.546837 3.054473 2.895853 2.340211 3.089918 2.538814 2.742738 2.837204 2.655733 2.794012 2.714673 3.927126 3.898067 4.180679 16.517546 16.514544 16.582900 34.873255 57.399064 57.406327 57.409692 57.388658 57.386605 80.075530 80.070385 80.069596 561.952658 8.150552570057D+02 PT358.700S Fri May 5 12:07:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C H H H H H H 0.082579 -0.006732 0.069867 0.069325 0.053326 0.053383 -0.742901 -0.742846 -0.333876 0.249028 0.249569 0.250359 0.248810 0.250302 0.249808 0.00000 -10.01543 -10.01542 -9.91269 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-0.38632 -1.44423 0.32864 -0.68071 0.05437 0.19116 -0.28111 0.01366 -0.00291 0.02442 -0.06973 -0.04840 0.02995 -0.00735 0.08265 -0.09158 -0.00378 -0.00169 -0.02347 -0.01373 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74386 1.22397 0.97515 1.00948 1.09987 0.90502 1.78149 1.80428 1.80123 0.22881 0.22682 0.22771 0.65353 0.94715 0.90048 0.54763 0.95636 0.95017 1.15981 0.83022 0.89643 0.74163 1.15112 0.92216 0.84559 0.32107 -0.11151 0.28820 1.15980 0.83025 0.89582 0.72897 0.97350 1.09255 0.85678 -0.02943 0.15583 0.28184 1.15980 0.83025 0.89592 0.72883 0.97391 1.09206 0.85668 -0.02828 0.15519 0.28197 1.17457 0.81408 0.79453 0.32472 0.86477 0.92503 0.70911 0.09086 0.01180 0.20272 1.17457 0.81408 0.79455 0.32451 0.86484 0.92497 0.70916 0.09035 0.01244 0.20271 1.17416 0.81431 0.72760 0.71127 0.93417 0.87961 0.93397 0.19570 0.15181 0.21158 1.17416 0.81431 0.72760 0.71127 0.93396 0.87979 0.93402 0.19584 0.15171 0.21152 1.17442 0.81423 0.77532 0.50057 0.83658 0.90166 0.78533 0.01943 0.26723 0.21719 0.50455 0.24328 0.50538 0.24409 0.50158 0.24878 0.50444 0.24358 0.50159 0.24875 0.50548 0.24384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C H H H H H H 0.016967 -0.044724 0.054099 0.053685 0.087810 0.087839 -0.734191 -0.734185 -0.291971 0.252165 0.250531 0.249643 0.251985 0.249663 0.250685 0.00000 -1.10176836e+00 9.75925419e-06 -5.98047373e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8004 0.0000 -0.1520 2.8045 -64.7150 -54.9928 -58.1682 -0.0003 0.2794 0.0040 -5.4230 4.2992 1.1238 -0.0003 0.2794 0.0040 -51.7301 -0.0671 -2.7064 -40.1067 -0.0229 0.4494 -18.2656 0.0157 -0.8273 -0.0073 -1150.8623 -764.3854 -70.6784 -0.1283 -3.1788 -0.3004 0.0418 5.6864 0.0701 -321.7140 -205.1839 -138.9407 -0.0061 5.8295 0.0373 0 -817.8845094 7.392E-9 1.115E-4 -4.0318691,3.1963259,0.8355431,-0.0002074,0.2077386,0.002965 C01 [X(C5H6Cl1N3)] -1.1017684 0.0000098 -0.0598047 @ 0.000013281 -0.000000381 -0.000002029 0.000448021 0.000005579 -0.000111093 -0.000129313 -0.000085108 -0.000066310 -0.000138001 0.000081310 -0.000066301 -0.000172542 0.000091134 0.000175165 -0.000186487 -0.000100908 0.000168798 0.000067321 -0.000013799 -0.000215567 0.000075796 0.000019955 -0.000212658 0.000133210 0.000006441 0.000026229 -0.000046892 -0.000009303 0.000060382 -0.000000619 -0.000041793 0.000055030 -0.000005230 0.000005314 0.000036745 -0.000049112 0.000006941 0.000061474 -0.000005742 -0.000006541 0.000036669 -0.000003691 0.000041160 0.000053465 137.5266 AuxInfo=1/0/N:7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2C3C3CCC3HHHHHH/rB:;;;s2s4;s2s3;s5;s6;s1s3s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000035658 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.5266 0 1 AuxInfo=1/0/N:7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2C3C3CCC3HHHHHH/rB:;;;s2s4;s2s3;s5;s6;s1s3s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15247.inp" -scrdir="/scratch/" chk=000035658-Freq.chk nprocshared=8 mem=31GB #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 000035658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 12 12 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 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 (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| 0.000448 0.000111 0.127358 0.043564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.074622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 484.9344313614 110 252 110 37 37 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5266 AuxInfo=1/0/N:7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2C3C3CCC3HHHHHH/rB:;;;s2s4;s2s3;s5;s6;s1s3s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.508355 0.000000 2.695701 2.424128 0.000000 2.695704 2.424193 2.422054 0.000000 3.961305 1.371348 2.746993 1.378332 0.000000 3.961468 1.371141 1.378506 2.747075 2.331144 0.000000 5.156517 2.471084 4.247465 2.464119 1.500608 3.710981 0.000000 5.156244 2.471349 2.463870 4.247549 3.711308 1.500612 4.942106 0.000000 1.811517 2.696839 1.350015 1.350221 2.292857 2.292887 3.670728 3.670454 0.000000 5.145491 3.329620 4.744875 2.609187 2.148902 4.442314 1.101155 5.767223 3.925174 0.000000 6.024752 2.592546 4.752819 3.349625 2.147767 3.943960 1.100319 4.940845 4.419065 1.814458 0.000000 5.529293 3.017491 4.727383 2.948076 2.143679 4.211826 1.107071 5.394000 4.130756 1.779197 1.784726 0.000000 5.151798 3.325063 2.614850 4.744793 4.439070 2.148953 5.761726 1.101314 3.928424 6.478344 5.799487 6.301341 0.000000 5.516341 3.028316 2.937099 4.727598 4.219539 2.143762 5.406016 1.107031 4.123456 6.313189 5.461617 5.652405 1.778406 0.000000 6.028685 2.588437 3.352816 4.752919 3.941558 2.147636 4.936058 1.100194 4.421216 5.806350 4.689909 5.437064 1.814286 1.785690 0.000000 C5H6ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5266 AuxInfo=1/0/N:7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(8,9)/CRV:3.3,4.3,5.3,7.2,8.2,9.2/rA:15ClN2N2N2C3C3CCC3HHHHHH/rB:;;;s2s4;s2s3;s5;s6;s1s3s4;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;; 1.8598444 1.1212340 0.7057219 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= 2485 NPrTT= 12452 LenC2= 2350 LenP2D= 8375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 107 107 107 107 107 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -817.691315691816 -817.667765961061 0.023549730756 -817.850538078375 -0.182772117315 -817.856907324228 -0.006369245853 -817.880399275140 -0.023491950912 -817.884248404747 -0.003849129607 -817.884476176756 -0.000227772009 -817.884495069313 -0.000018892558 -817.884495683427 -0.000000614114 -817.884509476985 -0.000013793557 -817.884509612380 -0.000000135395 -817.884509574893 0.000000037486 -817.884509643861 -0.000000068967 -817.884509645475 -0.000000001614 -817.884509645872 -0.000000000397 -817.884509645894 -0.000000000022 -817.884509645899 -0.000000000005 -817.884509646 17 8.150552567475e+02 -2.895961409264e+03 7.780872115092e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19634204. IVT= 56600 IEndB= 56600 NGot= 4160749568 MDV= 4142054404 LenX= 4142054404 LenY= 4142041863 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19623179. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.63D-15 2.08D-09 XBig12= 2.08D+02 8.91D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.63D-15 2.08D-09 XBig12= 9.09D+01 2.41D+00. 45 vectors produced by pass 2 Test12= 5.63D-15 2.08D-09 XBig12= 6.12D-01 1.57D-01. 45 vectors produced by pass 3 Test12= 5.63D-15 2.08D-09 XBig12= 9.19D-04 4.84D-03. 33 vectors produced by pass 4 Test12= 5.63D-15 2.08D-09 XBig12= 1.57D-07 6.14D-05. 8 vectors produced by pass 5 Test12= 5.63D-15 2.08D-09 XBig12= 1.75D-11 6.40D-07. 1 vectors produced by pass 6 Test12= 5.63D-15 2.08D-09 XBig12= 2.30D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.34D-15 Solved reduced A of dimension 222 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.497 -0.030 94.102 0.645 -0.009 43.801 216.491 -0.069 172.375 0.978 -0.015 68.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT219.500S Fri May 5 12:08:00 2017 -100.71729 -14.04031 -14.04029 -14.03333 -10.04436 -10.01543 -10.01542 -9.91269 -9.91269 -9.19630 -7.02224 -7.00899 -7.00715 -0.97734 -0.86463 -0.86316 -0.77703 -0.71126 -0.69081 -0.59971 -0.58435 -0.53440 -0.45573 -0.44625 -0.40280 -0.39907 -0.38796 -0.38005 -0.36590 -0.36189 -0.32980 -0.32421 -0.29808 -0.28144 -0.27266 -0.23757 -0.23573 -0.10492 -0.09989 -0.02404 0.02857 0.08971 0.09315 0.11360 0.13510 0.14091 0.15328 0.15948 0.16013 0.17688 0.19339 0.20504 0.21991 0.23577 0.23925 0.24882 0.26055 0.27994 0.28917 0.33481 0.33659 0.35059 0.35480 0.35674 0.38626 0.39578 0.40556 0.46744 0.51874 0.52035 0.53109 0.55985 0.56016 0.59076 0.62481 0.63113 0.68203 0.68802 0.71119 0.73227 0.74737 0.80038 0.81796 0.82171 0.89862 0.91566 0.95928 1.03904 1.06550 1.07793 1.08922 1.11700 1.22070 1.25889 1.30476 1.38060 1.40148 5.86307 5.88340 5.89241 8.81945 22.38417 22.40134 22.40918 22.60755 22.61166 31.44363 31.48250 31.50030 217.72470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N C C C C C H H H H H H 0.016967 -0.044724 0.054100 0.053685 0.087809 0.087839 -0.734190 -0.734183 -0.291972 0.252165 0.250530 0.249643 0.251985 0.249662 0.250685 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl N N N C C C C C 0.016967 -0.044724 0.054100 0.053685 0.087809 0.087839 0.018148 0.018149 -0.291972 0.00000 1.10142885e+00 1.21642236e-03 6.57090043e-02 1.10496607e+02 -2.99509758e-02 9.41020121e+01 6.44546997e-01 -9.28294087e-03 4.38014981e+01 -28.5294 -4.0110 -3.2007 0.0003 0.0019 0.0024 7.4692 19.3148 140.3653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.5271 18.3974 140.3646 172.2681 176.2795 229.6881 275.9537 394.6117 469.0266 537.8545 576.5320 578.6664 616.0518 791.7776 834.0989 904.8989 924.1226 985.9725 1028.3839 1045.1273 1056.0414 1171.3472 1223.6959 1323.1017 1363.8134 1395.4179 1399.7225 1426.0900 1439.6020 1454.2167 1457.0533 1470.2558 1485.8016 2996.4304 2996.7255 3088.2202 3088.4996 3139.3711 3139.6908 1.0168 1.0195 12.2329 5.7279 3.5993 5.5599 2.5639 14.0332 3.3657 6.2308 3.2650 4.8264 5.5290 5.2932 6.2712 11.5557 4.6751 1.7255 2.1448 1.7040 1.6700 4.6636 6.4949 5.7223 2.3599 1.2944 1.7012 2.3632 1.3269 1.0832 1.2652 1.3658 3.2765 1.0420 1.0418 1.0900 1.0898 1.1023 1.1023 0.0005 0.0002 0.1420 0.1002 0.0659 0.1728 0.1150 1.2875 0.4362 1.0620 0.6394 0.9522 1.2363 1.9551 2.5706 5.5750 2.3523 0.9883 1.3365 1.0966 1.0973 3.7700 5.7302 5.9021 2.5862 1.4850 1.9637 2.8317 1.6202 1.3497 1.5826 1.7395 4.2617 5.5120 5.5123 6.1247 6.1247 6.4010 6.4021 0.3127 0.9531 0.1780 0.0162 3.4688 0.1328 6.3512 9.1864 1.8294 12.2726 1.0021 12.1075 1.5844 1.8975 72.4108 0.2072 3.5516 22.3662 1.5950 18.6990 4.9855 0.0102 175.7327 2.6397 59.5551 63.4774 61.2543 328.1791 139.2156 36.7445 60.3396 45.3077 270.8493 0.8782 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