Gaussian 09 GINC-KIMIK2131 CBGUSER 000075021 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 480.7877099999999 0 1 AuxInfo=1/0/N:10,9,5,7,11,6,8,2,3,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIIOC3C3C3C3C3CC3HHHHH/rB:;;;;s1s5;s2s5;s4s6;s7;s5;s3s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27695.inp" -scrdir="/scratch/" chk=000075021.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 000075021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 127 127 16 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 5 6 7 8 9 9 10 10 10 6 7 11 8 16 6 7 10 8 9 11 11 12 13 14 15 2.1151 2.0969 2.0931 1.3661 0.9725 1.3949 1.3949 1.4999 1.395 1.3947 1.3949 1.3949 1.0881 1.0953 1.0957 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 1 1 5 2 2 5 4 4 6 7 7 11 5 5 5 13 13 14 3 3 8 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 16 7 10 10 5 8 8 5 9 9 6 11 11 11 12 12 13 14 15 14 15 15 8 9 9 108.5114 120.0085 120.301 119.6905 120.5894 119.4166 119.9939 122.4141 117.5916 119.9943 120.3306 119.676 119.9935 120.0064 120.0576 119.9361 110.8929 110.017 116.2543 109.433 102.857 107.0192 121.801 118.1956 120.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 7 7 10 10 6 6 10 10 6 6 6 7 7 7 1 1 5 5 2 2 5 5 4 4 6 6 7 7 12 12 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 6 11 1 8 1 8 2 9 2 9 13 14 15 13 14 15 4 11 4 11 11 12 11 12 3 9 3 9 3 8 3 8 0.0009 -179.9992 -179.9417 0.0 0.0622 -179.9962 179.9893 0.0 -0.0145 179.9962 -48.3317 72.8717 -165.3231 131.6721 -107.1245 14.6807 -0.0578 179.9423 179.9998 0.0 -179.9898 0.0062 0.0 179.996 -0.0131 -179.9998 179.9868 0.0 -179.9872 0.0 0.0168 -179.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 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 16 16 16 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= 2701 NPrTT= 12921 LenC2= 2667 LenP2D= 9650. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 4.09D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.01570 0.02094 0.02141 0.02153 0.02155 0.02156 0.02157 0.02160 0.02162 0.02200 0.07067 0.07256 0.11792 0.14064 0.14492 0.15844 0.15920 0.16005 0.16129 0.17850 0.19560 0.23485 0.24951 0.25004 0.25093 0.25581 0.27213 0.32837 0.34095 0.34266 0.34964 0.35625 0.36040 0.42928 0.43352 0.46318 0.47070 0.49897 0.50783 0.53581 0.54676 RFO step: Lambda=-2.31831482D-08. 1 2 0.00085764 0.00000084 0.00000081 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 4.10061 4.08634 4.03619 2.61693 1.88417 2.68994 2.68993 2.85969 2.68778 2.67139 2.68108 2.65572 2.06325 2.08929 2.08967 2.07871 1.93544 2.01741 2.10885 2.15693 2.09050 2.03248 2.16020 2.12881 2.01971 2.13467 2.17036 2.05498 2.05784 2.09547 2.09951 2.08820 1.93533 1.93532 1.94868 1.86926 1.88653 1.88587 2.08696 2.09544 2.10078 -0.00049 3.14112 3.13895 -0.00104 -0.00205 3.14114 -3.13893 0.00106 0.00206 -3.14114 -1.02072 1.05354 -3.12560 2.12151 -2.08741 0.01663 0.00165 -3.13997 -3.14150 0.00008 3.13997 -0.00136 -0.00011 -3.14144 0.00045 -3.14067 -3.14113 0.00094 3.14113 -0.00094 -0.00072 3.14040 -0.00001 0.00001 -0.00001 0.00008 0.00004 -0.00003 0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 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 -0.00014 0.00000 0.00004 0.00006 0.00002 -0.00003 0.00002 0.00005 0.00002 0.00000 -0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00020 0.00004 -0.00003 -0.00001 0.00007 0.00000 -0.00007 0.00002 -0.00001 -0.00001 -0.00006 0.00000 0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00002 0.00004 0.00007 0.00001 0.00001 -0.00002 0.00011 0.00012 0.00026 0.00011 0.00020 0.00005 -0.00017 -0.00005 -0.00011 0.00001 -0.00201 -0.00205 -0.00201 -0.00207 -0.00212 -0.00208 -0.00022 -0.00023 -0.00007 -0.00008 0.00008 0.00007 -0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00006 0.00006 0.00007 0.00001 0.00006 -0.00009 0.00014 0.00007 -0.00005 0.00003 0.00002 0.00000 -0.00005 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00013 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00003 0.00006 -0.00007 0.00008 -0.00001 -0.00006 0.00004 0.00002 -0.00002 -0.00005 -0.00004 0.00003 0.00005 0.00003 0.00000 -0.00003 0.00002 0.00011 0.00010 0.00018 0.00003 0.00007 -0.00008 -0.00007 -0.00005 0.00004 0.00005 -0.00010 -0.00011 -0.00013 -0.00021 -0.00022 -0.00024 -0.00015 -0.00014 0.00000 0.00001 0.00006 -0.00001 0.00005 -0.00002 0.00007 -0.00001 0.00006 -0.00002 -0.00009 -0.00001 -0.00002 0.00006 -0.00013 0.00006 -0.00005 0.00020 0.00009 -0.00007 0.00005 0.00007 0.00002 -0.00006 -0.00006 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00007 0.00001 0.00000 -0.00001 0.00007 -0.00001 -0.00006 -0.00001 -0.00004 0.00005 -0.00013 0.00008 0.00006 -0.00006 0.00005 0.00001 -0.00003 -0.00007 -0.00008 0.00001 0.00008 0.00010 0.00002 -0.00002 0.00000 0.00022 0.00022 0.00044 0.00013 0.00027 -0.00003 -0.00024 -0.00010 -0.00007 0.00007 -0.00211 -0.00216 -0.00214 -0.00229 -0.00234 -0.00232 -0.00036 -0.00037 -0.00007 -0.00008 0.00014 0.00006 0.00002 -0.00007 0.00007 -0.00002 0.00008 -0.00002 -0.00005 0.00005 0.00003 0.00013 4.10048 4.08640 4.03614 2.61713 1.88426 2.68986 2.68998 2.85975 2.68780 2.67133 2.68103 2.65576 2.06325 2.08929 2.08966 2.07869 1.93537 2.01741 2.10885 2.15692 2.09057 2.03246 2.16015 2.12880 2.01966 2.13472 2.17023 2.05506 2.05789 2.09541 2.09956 2.08822 1.93530 1.93525 1.94859 1.86927 1.88662 1.88597 2.08698 2.09542 2.10079 -0.00027 3.14134 3.13939 -0.00091 -0.00178 3.14111 -3.13917 0.00095 0.00199 -3.14108 -1.02283 1.05138 -3.12775 2.11922 -2.08975 0.01431 0.00128 -3.14033 -3.14157 0.00000 3.14011 -0.00130 -0.00009 -3.14150 0.00052 -3.14069 -3.14105 0.00092 3.14109 -0.00089 -0.00069 3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.004165 0.000858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.227305e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 5 5 6 7 8 9 9 10 10 10 6 7 11 8 16 6 7 10 8 9 11 11 12 13 14 15 2.1699 2.1624 2.1359 1.3848 0.9971 1.4235 1.4235 1.5133 1.4223 1.4136 1.4188 1.4053 1.0918 1.1056 1.1058 1.1 -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 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 8 6 6 7 1 1 5 2 2 5 4 4 6 7 7 11 5 5 5 13 13 14 3 3 8 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 16 7 10 10 5 8 8 5 9 9 6 11 11 11 12 12 13 14 15 14 15 15 8 9 9 110.8928 115.589 120.8282 123.5828 119.777 116.4525 123.7705 121.9718 115.7207 122.3074 124.3527 117.7419 117.9054 120.0618 120.2931 119.6451 110.886 110.8855 111.6509 107.1007 108.0903 108.0527 119.5741 120.06 120.3659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 7 7 10 10 6 6 10 10 6 6 6 7 7 7 1 1 5 5 2 2 5 5 4 4 6 6 7 7 12 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 8 8 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 6 11 1 8 1 8 2 9 2 9 13 14 15 13 14 15 4 11 4 11 11 12 11 12 3 9 3 9 3 8 3 -0.0281 179.973 179.8486 -0.0599 -0.1177 179.9738 -179.8474 0.0605 0.1179 -179.9742 -58.4831 60.3636 -179.0839 121.5534 -119.6 0.9526 0.0943 -179.9068 -179.9945 0.0044 179.907 -0.0779 -0.0062 -179.9911 0.0257 -179.947 -179.9732 0.054 179.9737 -0.0536 -0.0413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 480.7877099999999 AuxInfo=1/0/N:10,9,5,7,11,6,8,2,3,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIIOC3C3C3C3C3CC3HHHHH/rB:;;;;s1s5;s2s5;s4s6;s7;s5;s3s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 6.117382 0.000000 6.082361 5.965028 0.000000 3.193347 6.251484 3.228983 0.000000 3.069581 3.078670 4.882203 3.665968 0.000000 2.115098 4.383508 4.374095 2.395168 1.394936 0.000000 4.383460 2.096852 4.337414 4.155980 1.394895 2.416168 0.000000 3.052553 4.885732 3.066621 1.366056 2.416089 1.395008 2.789939 0.000000 4.904826 3.008519 3.014317 3.660793 2.415823 2.789790 1.394737 2.416089 0.000000 3.270574 3.295090 6.381902 4.906458 1.499903 2.511342 2.503606 3.792515 3.787135 0.000000 4.371461 4.334464 2.093142 2.387183 2.789657 2.416045 2.415989 1.394893 1.394918 4.289546 0.000000 5.992950 3.051834 3.062686 4.539260 3.402385 3.877927 2.156302 3.401783 1.088138 4.658578 2.155172 0.000000 2.942464 4.143953 6.858577 5.039914 2.149701 2.754903 3.290620 4.094622 4.472394 1.095322 4.792869 5.391613 0.000000 3.306264 3.850302 6.838896 5.201621 2.139023 2.903471 3.137944 4.190139 4.355638 1.095717 4.777783 5.225848 1.788554 0.000000 4.333506 2.723583 6.920062 5.820454 2.209073 3.448248 2.697149 4.614804 4.083934 1.088796 4.867191 4.772204 1.707616 1.756259 0.000000 2.484583 6.640903 4.201485 0.972543 3.784114 2.395929 4.562263 1.911951 4.327680 4.800546 3.185895 5.292375 4.782743 5.010552 5.798844 0.000000 0.2008022 0.1980436 0.0997707 -9.95098 -9.93584 -9.90362 -1.01362 -0.83163 -0.75354 -0.73530 -0.68148 -0.67094 -0.65078 -0.62187 -0.57733 -0.54785 -0.52170 -0.47169 -0.42894 -0.41553 -0.40260 -0.38707 -0.38223 -0.36363 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03862 0.97513 1.06381 0.70857 1.06576 0.79845 0.28113 0.84859 0.02041 0.00825 0.02542 1.03602 0.97094 0.82959 0.95101 1.06130 0.45500 0.64821 0.84812 0.01618 0.02351 0.02744 1.03500 0.96420 0.80652 0.96532 1.06159 0.42237 0.65766 0.84420 0.01209 0.03151 0.02944 1.13225 0.85944 0.94884 0.89081 1.13320 1.04640 1.30068 0.35474 0.19595 0.51358 1.17434 0.81393 0.75910 0.33058 0.91786 0.91005 0.77887 -0.16121 -0.37808 0.14104 1.17436 0.81390 0.72681 0.75812 0.93579 0.77078 0.88624 0.25089 0.07474 0.33627 1.17441 0.81390 0.73332 0.74251 0.83617 0.89259 0.84983 0.13945 0.14368 0.30479 1.17434 0.81392 0.77628 0.23068 0.83129 0.91486 0.83216 -0.06517 -0.32262 0.14342 1.17437 0.81399 0.76032 0.47135 0.89664 0.96295 0.76832 -0.17743 0.21858 0.18827 1.17413 0.81425 0.72301 0.72739 0.88917 0.93528 0.93643 0.15575 0.24431 0.23389 1.17438 0.81401 0.73244 0.73416 0.84738 0.88613 0.85464 0.13533 0.09742 0.30113 0.51401 0.20765 0.51020 0.23878 0.50874 0.22500 0.51146 0.23968 0.48692 0.18814 -1.6998 1.9321 0.0137 2.5734 -107.6529 -97.5209 -111.0920 -0.7922 -0.1315 0.0506 -2.2309 7.9010 -5.6701 -0.7922 -0.1315 0.0506 -14.4620 58.5993 -0.6274 12.3505 2.3959 0.6823 1.3404 13.9607 0.4283 0.0017 -2890.5856 -2606.9032 -176.6654 -17.4946 -3.2407 29.1248 1.6884 1.6626 -0.8123 -877.3199 -548.5395 -520.1992 -0.3096 -0.7435 -1.3292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480.7877099999999 AuxInfo=1/0/N:10,9,5,7,11,6,8,2,3,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIIOC3C3C3C3C3CC3HHHHH/rB:;;;;s1s5;s2s5;s4s6;s7;s5;s3s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 6.271472 0.000000 6.126471 6.080258 0.000000 3.269616 6.371060 3.180944 0.000000 3.130954 3.156243 5.014280 3.792478 0.000000 2.169949 4.456048 4.421647 2.482658 1.423454 0.000000 4.443029 2.162399 4.423953 4.214534 1.423451 2.408886 0.000000 3.079175 4.989600 3.092894 1.384820 2.509984 1.422314 2.830700 0.000000 4.964122 3.054113 3.089330 3.693080 2.485061 2.795213 1.413639 2.450259 0.000000 3.328244 3.453488 6.527201 5.036275 1.513281 2.554218 2.588292 3.885470 3.889213 0.000000 4.420225 4.399244 2.135860 2.399949 2.878434 2.434075 2.442075 1.418768 1.405345 4.391357 0.000000 6.055850 3.072015 3.146618 4.562951 3.468590 3.887035 2.178891 3.436802 1.091826 4.765661 2.164482 0.000000 3.142128 4.204040 6.987973 5.231317 2.169175 2.862573 3.319225 4.219849 4.530246 1.105603 4.886959 5.437392 0.000000 3.168740 4.179771 6.989273 5.245393 2.169323 2.875096 3.308523 4.229105 4.522852 1.105807 4.887891 5.426007 1.778812 0.000000 4.428061 2.797957 7.026126 5.932792 2.174476 3.471824 2.711491 4.682800 4.121937 1.100003 4.920962 4.810194 1.785397 1.785137 0.000000 2.602056 6.843816 4.175546 0.997059 3.972927 2.554542 4.689859 1.973995 4.420972 4.992003 3.247721 5.375077 5.058802 5.077590 5.989339 0.000000 0.1970721 0.1882875 0.0963484 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 123 123 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2701 NPrTT= 12921 LenC2= 2663 LenP2D= 9574. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 4.78D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 123 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -378.615904382897 -378.633192000863 -0.017287617966 -378.759811570736 -0.126619569873 -378.762356633044 -0.002545062308 -378.766625009006 -0.004268375962 -378.767292954939 -0.000667945933 -378.767311361256 -0.000018406317 -378.767314904833 -0.000003543578 -378.767315065525 -0.000000160692 -378.767315158872 -0.000000093346 -378.767315159636 -0.000000000764 -378.767315159883 -0.000000000247 -378.767315159896 -0.000000000013 -378.767315159889 0.000000000007 -378.767315160 14 3.537237161469e+02 -1.857916879186e+03 6.302445526772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30109536. IVT= 65691 IEndB= 65691 NGot= 4160749568 MDV= 4131602127 LenX= 4131602127 LenY= 4131586557 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.68768860e-01 7.60135947e-01 5.39331284e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 53 53 8 6 6 6 6 6 6 6 1 1 1 1 1 0.000477099 0.013585414 -0.000551390 -0.013538377 -0.013412010 -0.000453753 0.013777738 -0.003725487 0.000029423 0.022221195 -0.017604881 0.000074301 -0.034153701 0.011188279 0.002519827 -0.009816732 -0.006471235 0.000237467 0.009415762 -0.005702567 0.000202421 0.013541269 0.009500695 -0.000459272 0.002149226 -0.012115458 -0.000264963 -0.004916738 0.010635914 0.004404710 -0.001791482 -0.010622936 0.000050697 0.001156757 -0.002868049 0.000022208 0.002793731 0.009368606 0.000496405 -0.001983448 0.006280279 -0.004521523 -0.001690856 -0.011239796 -0.001774306 0.002358558 0.023203233 -0.000012251 0.034153701 0.009849902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -378.778631953792 -378.778649569801 -0.000017616009 -378.778649256562 0.000000313239 -378.778649626445 -0.000000369883 -378.778649628685 -0.000000002241 -378.778649629861 -0.000000001176 -378.778649629929 -0.000000000068 -378.778649629934 -0.000000000005 -378.778649629933 0.000000000001 -378.778649630 9 3.530976286140e+02 -1.840017173558e+03 6.216850977702e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30108157. IVT= 65691 IEndB= 65691 NGot= 4160749568 MDV= 4131602127 LenX= 4131602127 LenY= 4131586557 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= 7626 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 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 -18.817069 -10.007986 -9.981062 -9.972848 -9.971674 -9.961779 -9.942428 -9.912025 -1.002526 -0.822028 -0.746535 -0.725976 -0.677083 -0.663809 -0.647137 -0.622562 -0.574252 -0.546197 -0.517811 -0.467516 -0.425327 -0.407657 -0.397705 -0.384242 -0.380166 -0.368651 -0.348591 -0.332776 -0.324656 -0.323203 -0.290899 -0.271850 -0.270414 -0.247749 -0.246690 -0.237626 -0.226334 -0.210586 -0.111878 -0.071412 -0.071255 -0.062586 -0.057217 0.007105 0.022353 0.026946 0.031022 0.042498 0.045403 0.047216 0.054087 0.059612 0.063400 0.068997 0.119756 0.125058 0.137830 0.149156 0.171778 0.176056 0.186151 0.206287 0.237209 0.243669 0.255596 0.261101 0.281730 0.332083 0.333651 0.337778 0.345315 0.354464 0.367088 0.382337 0.391968 0.397319 0.403447 0.408431 0.427435 0.439778 0.462763 0.472521 0.497310 0.508509 0.536800 0.572031 0.616883 0.643224 0.685117 0.704103 0.727804 0.749045 0.764640 0.778186 0.813262 0.842701 0.863614 0.928735 0.956513 0.972709 0.993243 1.005249 1.049229 1.054390 1.085895 1.106390 1.178858 1.205133 1.252617 1.315407 1.330425 1.717758 12.532193 13.579508 13.884526 22.236369 22.507518 22.537800 22.612022 22.634037 22.649262 22.768684 41.506609 29.115954 15.956256 15.956498 15.957145 15.956635 15.956301 15.954382 15.955205 2.566512 1.506941 1.400542 1.392509 1.028848 0.754281 0.889905 1.152333 1.471777 1.535902 1.509380 1.320518 1.258511 0.992547 1.115804 1.315185 1.209217 1.216706 1.627194 1.137500 1.309994 1.467829 0.835822 0.969064 0.669392 0.705027 0.599064 0.617711 0.886072 1.278352 1.269324 1.425610 1.290050 1.291970 1.673778 0.710642 0.405704 0.201122 0.275835 0.330015 0.331928 0.391083 0.215666 0.238538 0.977275 1.656318 1.439003 1.223188 1.355478 1.716151 0.978690 1.314134 1.142191 1.279024 1.107888 1.157367 1.373596 1.544184 1.288796 1.371534 1.560956 1.705694 1.625196 2.360864 1.428488 2.466896 2.428677 1.498680 2.142675 1.506109 1.959248 1.610992 1.919729 1.763780 1.577466 1.935526 3.398188 2.240496 3.098813 2.044390 2.285124 1.939465 1.435413 1.673154 1.156284 1.169263 2.382268 2.810785 2.294416 2.960065 2.540186 2.449379 2.614936 2.704797 2.782140 2.526640 2.682585 2.432653 2.153915 1.967665 2.149382 2.806805 2.429975 5.114633 2.798181 2.921903 2.955581 57.384878 57.369767 57.370118 57.389339 57.370920 57.370698 57.379722 105.845080 3.530976286140D+02 PT735.300S 2017-06-10T14:40:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I I I O C C C C C C C H H H H H 0.165862 0.132677 0.170092 -0.375890 0.713512 -0.727897 -0.630649 0.670838 -0.077362 -0.833597 -0.577005 0.278338 0.251023 0.266258 0.248856 0.324944 0.00000 -9.96178 -9.94243 -9.91203 -1.00253 -0.82203 -0.74653 -0.72598 -0.67708 -0.66381 -0.64714 -0.62256 -0.57425 -0.54620 -0.51781 -0.46752 -0.42533 -0.40766 -0.39771 -0.38424 -0.38017 -0.36865 -0.34859 -0.33278 -0.32466 -0.32320 -0.29090 -0.27185 -0.27041 -0.24775 -0.24669 -0.23763 -0.22633 -0.21059 -0.11188 -0.07141 -0.07126 -0.06259 -0.05722 0.00711 0.02235 0.02695 0.03102 0.04250 0.04540 0.04722 0.05409 0.05961 0.06340 0.06900 0.11976 0.12506 0.13783 0.14916 0.17178 0.17606 0.18615 0.20629 0.23721 0.24367 0.25560 0.26110 0.28173 0.33208 0.33365 0.33778 0.34531 0.35446 0.36709 0.38234 0.39197 0.39732 0.40345 0.40843 0.42744 0.43978 0.46276 0.47252 0.49731 0.50851 0.53680 0.57203 0.61688 0.64322 0.68512 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03933 0.96886 1.05933 0.70433 1.06325 0.81803 0.30186 0.85704 0.02216 0.00760 0.02766 1.03743 0.96604 0.83578 0.93053 1.06195 0.48909 0.64400 0.85614 0.01639 0.02226 0.02797 1.03599 0.96046 0.78347 0.97904 1.06081 0.41223 0.68302 0.84763 0.01164 0.03168 0.02938 1.13231 0.85940 0.95056 0.90100 1.10751 1.04679 1.30222 0.35031 0.22102 0.51543 1.17442 0.81398 0.75932 0.37293 0.90479 0.89217 0.77409 -0.14147 -0.32032 0.15860 1.17448 0.81392 0.73088 0.75369 0.91735 0.74081 0.87575 0.16922 0.12447 0.32879 1.17452 0.81392 0.73718 0.73945 0.81537 0.86713 0.84036 0.15205 0.13029 0.29952 1.17440 0.81399 0.77316 0.26690 0.81895 0.89927 0.82729 -0.07431 -0.25358 0.15851 1.17440 0.81403 0.76018 0.48325 0.88413 0.95942 0.77054 -0.16631 0.20343 0.19618 1.17418 0.81427 0.72286 0.73532 0.87689 0.92923 0.93279 0.15656 0.23824 0.22410 1.17447 0.81401 0.73591 0.72946 0.83186 0.87276 0.84172 0.14370 0.08471 0.29702 0.51094 0.21294 0.50500 0.23554 0.50487 0.23486 0.50706 0.25274 0.47171 0.18387 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I I I O C C C C C C C H H H H H 0.130548 0.112424 0.164646 -0.386554 0.611496 -0.629359 -0.569786 0.595399 -0.079246 -0.804440 -0.525606 0.276126 0.259463 0.260271 0.240197 0.344421 0.00000 -5.41453952e-01 7.55260652e-01 -7.16708606e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3762 1.9197 -0.0182 2.3621 -106.8155 -98.0834 -111.8809 -0.1889 -0.0301 -0.1698 -1.2222 7.5099 -6.2876 -0.1889 -0.0301 -0.1698 -11.2622 59.8492 -0.8669 11.8616 6.4462 -0.0943 0.5611 15.3329 -0.5528 -0.1112 -2993.2231 -2705.0416 -179.0985 -30.4983 7.8352 25.0550 13.6946 9.3725 18.2630 -901.2063 -571.2505 -537.3108 4.3131 1.6291 -8.0350 0 -378.7786496 4.057E-9 2.429E-5 -0.9086941,5.5833923,-4.6746982,-0.1404071,-0.022368,-0.1262238 C01 [X(C7H5I3O1)] -0.541454 0.7552607 -0.0071671 @ 0.000016540 -0.000011139 0.000001501 -0.000013656 0.000000142 0.000001503 -0.000012245 -0.000007980 0.000003071 0.000069237 0.000010532 -0.000006824 0.000033488 0.000026207 -0.000008716 -0.000018831 0.000004992 -0.000004102 0.000044746 -0.000006486 0.000003157 -0.000065771 -0.000082981 0.000003068 -0.000046776 -0.000019259 -0.000001945 -0.000038425 0.000018042 0.000019191 0.000007495 0.000027186 0.000001961 -0.000005983 -0.000000013 0.000003286 0.000009462 0.000001639 -0.000009063 0.000012047 0.000004968 -0.000003082 0.000012125 0.000005114 -0.000005438 -0.000003452 0.000029036 0.000002431 480.7877099999999 AuxInfo=1/0/N:10,9,5,7,11,6,8,2,3,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIIOC3C3C3C3C3CC3HHHHH/rB:;;;;s1s5;s2s5;s4s6;s7;s5;s3s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000075021 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5I3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 480.7877099999999 0 1 AuxInfo=1/0/N:10,9,5,7,11,6,8,2,3,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIIOC3C3C3C3C3CC3HHHHH/rB:;;;;s1s5;s2s5;s4s6;s7;s5;s3s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11948.inp" -scrdir="/scratch/" chk=000075021-Freq.chk nprocshared=4 mem=7GB #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 000075021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 127 127 16 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 0 0 0 0 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 (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| 0.000215 0.000065 0.032798 0.008221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.095621e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 486.4558054060 123 269 123 38 38 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480.7877099999999 AuxInfo=1/0/N:10,9,5,7,11,6,8,2,3,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIIOC3C3C3C3C3CC3HHHHH/rB:;;;;s1s5;s2s5;s4s6;s7;s5;s3s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 6.271473 0.000000 6.126472 6.080258 0.000000 3.269616 6.371060 3.180944 0.000000 3.130955 3.156243 5.014280 3.792477 0.000000 2.169950 4.456049 4.421646 2.482658 1.423455 0.000000 4.443029 2.162400 4.423953 4.214534 1.423451 2.408886 0.000000 3.079176 4.989601 3.092893 1.384819 2.509984 1.422314 2.830700 0.000000 4.964122 3.054113 3.089330 3.693079 2.485060 2.795213 1.413639 2.450258 0.000000 3.328244 3.453489 6.527201 5.036275 1.513281 2.554219 2.588292 3.885470 3.889213 0.000000 4.420225 4.399245 2.135860 2.399949 2.878434 2.434075 2.442075 1.418768 1.405345 4.391357 0.000000 6.055850 3.072015 3.146618 4.562950 3.468590 3.887035 2.178891 3.436801 1.091827 4.765661 2.164482 0.000000 3.142128 4.204040 6.987974 5.231317 2.169175 2.862574 3.319225 4.219850 4.530246 1.105602 4.886959 5.437392 0.000000 3.168740 4.179772 6.989273 5.245393 2.169324 2.875097 3.308523 4.229106 4.522852 1.105807 4.887892 5.426007 1.778812 0.000000 4.428061 2.797957 7.026126 5.932791 2.174475 3.471824 2.711490 4.682800 4.121937 1.100004 4.920962 4.810193 1.785397 1.785137 0.000000 2.602056 6.843816 4.175546 0.997058 3.972927 2.554541 4.689859 1.973995 4.420971 4.992002 3.247720 5.375077 5.058802 5.077590 5.989339 0.000000 C7H5I3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480.7877099999999 AuxInfo=1/0/N:10,9,5,7,11,6,8,2,3,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16IIIOC3C3C3C3C3CC3HHHHH/rB:;;;;s1s5;s2s5;s4s6;s7;s5;s3s8s9;s9;s10;s10;s10;s4;/rC:;;;;;;;;;;;;;;;; 0.1970721 0.1882874 0.0963484 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= 2701 NPrTT= 12921 LenC2= 2663 LenP2D= 9574. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 4.78D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 123 123 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -378.647524608682 -378.695515269522 -0.047990660840 -378.771089429991 -0.075574160469 -378.773800710952 -0.002711280961 -378.777882402461 -0.004081691510 -378.778603935205 -0.000721532744 -378.778622510261 -0.000018575056 -378.778626539379 -0.000004029118 -378.778626755968 -0.000000216590 -378.778626849157 -0.000000093189 -378.778626849878 -0.000000000720 -378.778626850306 -0.000000000428 -378.778626850334 -0.000000000028 -378.778626850340 -0.000000000006 -378.778626850 14 3.530974563074e+02 -1.840016735470e+03 6.216848469063e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30108107. IVT= 65641 IEndB= 65641 NGot= 939524096 MDV= 910376705 LenX= 910376705 LenY= 910361135 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523809 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30094654. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.33D-15 1.96D-09 XBig12= 4.20D+02 1.03D+01. AX will form 51 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.33D-15 1.96D-09 XBig12= 7.92D+01 1.87D+00. 48 vectors produced by pass 2 Test12= 6.33D-15 1.96D-09 XBig12= 5.49D-01 1.47D-01. 48 vectors produced by pass 3 Test12= 6.33D-15 1.96D-09 XBig12= 5.87D-04 3.34D-03. 42 vectors produced by pass 4 Test12= 6.33D-15 1.96D-09 XBig12= 1.97D-07 6.92D-05. 10 vectors produced by pass 5 Test12= 6.33D-15 1.96D-09 XBig12= 3.71D-11 6.42D-07. 2 vectors produced by pass 6 Test12= 6.33D-15 1.96D-09 XBig12= 6.22D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.006 1.387 205.847 0.005 0.002 46.037 379.564 2.114 364.602 0.014 -0.003 66.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT563.700S 2017-06-10T14:42:48.000+02:00 -18.81707 -10.00799 -9.98106 -9.97286 -9.97168 -9.96178 -9.94243 -9.91203 -1.00252 -0.82203 -0.74654 -0.72598 -0.67709 -0.66381 -0.64715 -0.62257 -0.57425 -0.54620 -0.51781 -0.46752 -0.42533 -0.40766 -0.39771 -0.38425 -0.38017 -0.36865 -0.34860 -0.33278 -0.32466 -0.32321 -0.29091 -0.27185 -0.27041 -0.24775 -0.24671 -0.23764 -0.22634 -0.21059 -0.11188 -0.07142 -0.07126 -0.06259 -0.05722 0.00710 0.02236 0.02691 0.03102 0.04250 0.04541 0.04721 0.05412 0.05962 0.06339 0.06900 0.11975 0.12505 0.13783 0.14915 0.17175 0.17606 0.18616 0.20627 0.23722 0.24366 0.25557 0.26110 0.28171 0.33209 0.33367 0.33777 0.34532 0.35445 0.36707 0.38231 0.39199 0.39737 0.40345 0.40847 0.42744 0.43977 0.46277 0.47253 0.49732 0.50850 0.53680 0.57203 0.61690 0.64326 0.68509 0.70410 0.72776 0.74913 0.76458 0.77819 0.81326 0.84271 0.86359 0.92873 0.95650 0.97274 0.99321 1.00524 1.04919 1.05437 1.08590 1.10638 1.17887 1.20513 1.25260 1.31539 1.33038 1.71779 12.53217 13.57949 13.88452 22.23637 22.50751 22.53780 22.61201 22.63403 22.64926 22.76868 41.50661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I I I O C C C C C C C H H H H H 0.130627 0.112405 0.164618 -0.386572 0.611439 -0.629643 -0.569738 0.595531 -0.079339 -0.804523 -0.525394 0.276162 0.259491 0.260299 0.240232 0.344406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I I I O C C C C C C C 0.130627 0.112405 0.164618 -0.042166 0.611439 -0.629643 -0.569738 0.595531 0.196823 -0.044500 -0.525394 0.00000 -2.89085310e-02 -9.29302182e-01 6.34090555e-04 2.08005747e+02 1.38722177e+00 2.05846683e+02 4.95952320e-03 2.15657439e-03 4.60372879e+01 -6.7120 -2.9638 0.0002 0.0003 0.0004 1.6976 55.7765 72.4847 84.7700 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 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 55.7437 72.4806 84.7646 99.3592 116.9755 120.2941 160.5481 242.8845 252.1111 265.3516 272.5951 327.1028 374.1447 441.3429 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