Gaussian 09 GINC-KIMIK2031 CBGUSER 000151083 EM64L-G09RevD.01 2-Sep-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 257.0510699999999 0 1 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14IS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26219.inp" -scrdir="/scratch/" chk=000151083.chk nprocshared=4 mem=7GB #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 000151083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 32 14 12 12 12 12 12 12 12 1 1 1 1 126.9004000 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 5 6 6 7 8 8 9 7 10 4 10 5 6 7 11 8 12 9 9 13 14 2.0778 1.5941 1.3984 1.1804 1.395 1.395 1.3949 1.088 1.3948 1.087 1.3949 1.3948 1.086 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 5 6 6 7 11 11 8 12 12 5 9 9 9 13 13 8 14 14 113.281 120.0298 119.9731 119.9971 119.992 119.4668 120.541 120.0075 120.6529 119.3394 120.0255 119.9751 119.9994 119.9941 119.991 120.0149 120.0098 121.2022 118.788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 2 2 10 10 3 3 1 1 -1 -2 180.852 estimate D2E/DX2|estimate D2E/DX2 180.6723 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 10 10 3 3 6 6 3 3 5 5 4 4 11 11 4 4 12 12 1 1 5 5 6 6 13 13 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 7 11 7 11 8 12 8 12 1 9 1 9 9 13 9 13 8 14 8 14 7 14 7 14 -89.9962 90.0027 179.9938 -0.1434 -0.0051 179.8576 -179.9959 0.1393 0.003 -179.8617 -179.9993 0.0011 0.1395 -179.8602 0.0031 -179.9676 179.8696 -0.101 -179.9946 -0.0075 0.005 179.9922 -0.0071 -179.9945 179.9635 -0.0239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 14 14 14 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= 2556 NPrTT= 12609 LenC2= 2434 LenP2D= 8735. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 8.17D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01713 0.02047 0.02153 0.02156 0.02156 0.02157 0.02157 0.02159 0.02162 0.02171 0.02268 0.05424 0.13020 0.14356 0.15894 0.15996 0.16008 0.16013 0.21845 0.22484 0.24030 0.25011 0.25537 0.35054 0.35153 0.35199 0.35337 0.42355 0.42803 0.46320 0.46413 0.46477 0.47991 0.51950 0.64937 1.19111 RFO step: Lambda=-2.01797950D-06. 1 2 3 0.00139085 0.00000692 0.00000018 0.00007903 0.00000021 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 4.06810 3.07649 2.60420 2.28088 2.69249 2.68731 2.65974 2.06494 2.66129 2.06704 2.67036 2.67473 2.06875 2.06543 3.13706 2.08603 2.09802 2.09913 2.07540 2.08480 2.12298 2.08339 2.08554 2.11426 2.07574 2.08469 2.12275 2.11413 2.08782 2.08124 2.07157 2.10960 2.10202 3.14225 3.14889 -1.55070 1.59104 -3.14046 0.00031 0.00099 -3.14143 3.14032 -0.00088 -0.00113 3.14086 3.14022 -0.00032 -0.00053 -3.14108 0.00062 -3.14128 -3.14138 -0.00009 -3.14073 0.00093 -0.00019 3.14147 0.00004 3.14157 -3.14126 0.00027 0.00015 0.00007 0.00054 0.00116 0.00010 0.00006 0.00004 0.00000 0.00008 0.00001 0.00007 0.00005 0.00004 0.00001 0.00020 -0.00008 0.00003 0.00005 -0.00006 0.00002 0.00004 -0.00005 -0.00001 0.00005 -0.00005 -0.00001 0.00006 0.00004 0.00000 -0.00003 -0.00004 -0.00001 0.00005 0.00003 -0.00011 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00034 0.00023 -0.00028 0.00080 0.00014 0.00009 0.00020 -0.00001 0.00024 -0.00007 0.00018 0.00002 0.00010 0.00005 0.00020 -0.00046 0.00013 0.00033 -0.00015 0.00010 0.00005 -0.00035 0.00013 0.00022 -0.00006 0.00009 -0.00003 0.00020 0.00003 -0.00023 0.00000 -0.00009 0.00009 0.00097 -0.00500 0.00013 0.00006 -0.00002 -0.00017 0.00005 -0.00010 0.00004 0.00016 -0.00003 0.00010 -0.00006 -0.00009 0.00009 0.00006 0.00004 0.00007 -0.00008 -0.00006 0.00007 0.00003 0.00010 0.00006 -0.00008 -0.00004 -0.00010 -0.00006 0.00065 0.00006 0.00060 0.00013 0.00022 0.00008 -0.00015 -0.00004 -0.00004 0.00002 -0.00002 0.00001 0.00004 -0.00004 0.00370 -0.00008 0.00009 0.00000 -0.00023 -0.00003 0.00026 0.00002 -0.00021 0.00019 -0.00024 -0.00011 0.00035 0.00007 0.00001 -0.00008 -0.00021 -0.00004 0.00025 -0.00075 -0.00139 -0.00065 0.00075 0.00064 0.00055 -0.00076 -0.00085 -0.00045 -0.00069 0.00096 0.00072 -0.00005 0.00026 0.00004 0.00035 -0.00067 -0.00036 -0.00042 -0.00012 0.00035 0.00019 0.00003 -0.00013 0.00017 0.00034 -0.00013 0.00003 0.00098 0.00029 0.00031 0.00093 0.00036 0.00018 0.00005 -0.00005 0.00020 -0.00005 0.00015 0.00004 0.00014 0.00001 0.00390 -0.00054 0.00022 0.00032 -0.00038 0.00007 0.00031 -0.00032 -0.00008 0.00041 -0.00030 -0.00002 0.00032 0.00027 0.00004 -0.00031 -0.00021 -0.00013 0.00034 0.00022 -0.00639 -0.00052 0.00081 0.00062 0.00038 -0.00071 -0.00095 -0.00040 -0.00052 0.00093 0.00081 -0.00011 0.00018 0.00013 0.00042 -0.00063 -0.00029 -0.00051 -0.00017 0.00042 0.00022 0.00013 -0.00007 0.00010 0.00030 -0.00023 -0.00003 4.06908 3.07678 2.60451 2.28182 2.69286 2.68749 2.65979 2.06488 2.66149 2.06699 2.67051 2.67477 2.06890 2.06545 3.14096 2.08549 2.09824 2.09945 2.07502 2.08487 2.12329 2.08306 2.08546 2.11466 2.07544 2.08467 2.12308 2.11440 2.08786 2.08093 2.07136 2.10946 2.10236 3.14248 3.14251 -1.55122 1.59184 -3.13985 0.00069 0.00027 3.14081 3.13991 -0.00140 -0.00020 -3.14151 3.14011 -0.00014 -0.00040 -3.14066 -0.00001 -3.14157 3.14130 -0.00026 -3.14031 0.00115 -0.00006 3.14140 0.00014 -3.14132 -3.14149 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001164 0.000172 0.005178 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.714304e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 5 5 6 6 7 8 8 9 7 10 4 10 5 6 7 11 8 12 9 9 13 14 2.1527 1.628 1.3781 1.207 1.4248 1.4221 1.4075 1.0927 1.4083 1.0938 1.4131 1.4154 1.0947 1.093 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0012|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 3 3 5 4 4 7 4 4 8 1 1 5 6 6 9 7 7 8 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 5 6 6 7 11 11 8 12 12 5 9 9 9 13 13 8 14 14 179.7402 119.5209 120.2078 120.2713 118.9117 119.4503 121.638 119.3692 119.4928 121.138 118.9313 119.4439 121.6248 121.1307 119.6231 119.2462 118.6923 120.871 120.4366 -DE/DX = 0.0002|-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 = -0.0001|-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 A20 2 10 3 1 -1 180.0377 -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 10 10 3 3 6 6 3 3 5 5 4 4 11 11 4 4 12 12 1 1 5 5 6 6 13 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 7 11 7 11 8 12 8 12 1 9 1 9 9 13 9 13 8 14 8 14 7 14 7 -88.8486 91.1596 -179.9354 0.0177 0.0565 180.0095 179.9269 -0.0503 -0.0649 -180.0421 179.9215 -0.0185 -0.0304 -179.9705 0.0353 -179.9818 180.0121 -0.005 -179.9505 0.0534 -0.0107 179.9931 0.0022 -180.0016 -179.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.0510699999999 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14IS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 6.888518 0.000000 5.438089 2.774401 0.000000 4.341903 3.576761 1.398420 0.000000 3.027156 4.273316 2.419528 1.394990 0.000000 4.867499 4.272169 2.418808 1.394957 2.416130 0.000000 2.077797 5.402379 3.694153 2.416042 1.394927 2.789703 0.000000 4.341289 5.401448 3.693660 2.416075 2.789939 1.394780 2.416048 0.000000 3.026395 5.885683 4.188105 2.789685 2.416044 2.415762 1.394889 1.394784 0.000000 5.932477 1.594143 1.180368 2.157234 3.033712 3.033001 4.277537 4.277009 4.779198 0.000000 3.109359 4.262263 2.643219 2.150145 1.088046 3.398562 2.161519 3.877949 3.405712 3.134582 0.000000 5.954479 4.277936 2.662185 2.161891 3.405609 1.087042 3.876692 2.147762 3.396403 3.153286 4.300912 0.000000 5.179452 6.134756 4.569862 3.400175 3.875973 2.153891 3.400296 1.086034 2.154149 5.102997 4.963979 2.470291 0.000000 3.119959 6.882437 5.275043 3.876645 3.409194 3.392660 2.167666 2.141893 1.087133 5.843010 4.316116 4.280682 2.461607 0.000000 1.4758190 0.2863821 0.2521585 -9.93134 -9.92893 -9.92682 -9.92622 -7.71176 -5.73470 -5.72706 -5.72368 -0.95840 -0.81647 -0.75640 -0.72510 -0.70987 -0.64939 -0.60289 -0.57205 -0.51406 -0.46820 -0.45643 -0.42739 -0.41195 -0.40695 -0.38808 -0.37949 -0.35271 -0.34610 -0.32566 -0.28284 -0.27039 -0.24707 -0.24152 -0.23917 -0.22342 -0.08744 -0.06495 -0.06132 -0.05565 -0.02977 0.03365 0.03729 0.04155 0.05191 0.08411 0.09926 0.12355 0.13395 0.15119 0.16179 0.19275 0.20522 0.23155 0.24372 0.24650 0.26168 0.27068 0.28506 0.32066 0.32993 0.34674 0.35274 0.35440 0.36216 0.37549 0.38205 0.40382 0.41579 0.42407 0.44302 0.44662 0.45795 0.47689 0.47971 0.53544 0.54958 0.55325 0.59166 0.60438 0.61807 0.62746 0.64339 0.67094 0.72755 0.75363 0.76502 0.82136 0.86186 0.89580 0.91516 0.92997 0.98619 0.99851 1.05747 1.11752 1.15104 1.23276 1.26433 1.35329 1.44283 5.07652 5.08171 5.16901 7.38856 13.07082 22.26930 22.44282 22.50879 22.53432 22.62850 22.65551 22.77016 31.48336 191.63443 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 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 -88.10917 -14.05646 -10.01362 -9.98028 -9.96499 -9.93134 -9.92893 -9.92682 -9.92622 -7.71176 -5.73470 -5.72706 -5.72368 -0.95840 -0.81647 -0.75640 -0.72510 -0.70987 -0.64939 -0.60289 -0.57205 -0.51406 -0.46820 -0.45643 -0.42739 -0.41195 -0.40695 -0.38808 -0.37949 -0.35271 -0.34610 -0.32566 -0.28284 -0.27039 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95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.03490 0.96582 0.89755 0.88835 1.06192 0.55868 0.54144 0.84301 0.02294 0.02000 0.02781 0.74107 1.22730 0.97815 1.00771 1.10105 0.81402 1.79651 1.80450 1.79466 0.21180 0.21000 0.21218 0.66679 0.77557 0.64265 0.54346 0.78707 0.48322 1.15944 0.83060 0.87129 0.67281 0.96154 1.02311 1.05969 -0.10644 0.23119 0.19503 1.17433 0.81399 0.76558 0.34863 0.82651 0.95672 0.82233 -0.15413 -0.12834 0.16958 1.17432 0.81400 0.75259 0.52474 0.89325 0.94040 0.81221 -0.01927 0.20710 0.20558 1.17433 0.81406 0.75206 0.53203 0.92915 0.91353 0.79946 0.13431 0.11665 0.21536 1.17446 0.81401 0.74591 0.65931 0.86851 0.87196 0.82757 0.06309 0.05192 0.26429 1.17439 0.81412 0.75953 0.49516 0.90566 0.93878 0.77776 -0.03207 0.13800 0.21632 1.17436 0.81409 0.75620 0.50993 0.94108 0.89618 0.79559 0.16513 -0.07734 0.20320 1.17459 0.81381 0.80875 0.58951 0.86482 0.83430 0.86235 0.11991 0.19762 0.21735 0.51355 0.21664 0.51570 0.22590 0.51788 0.23633 0.51683 0.22759 0.7686 1.5296 -0.3502 1.7473 -81.1911 -72.8976 -82.7151 0.5599 -1.7908 -2.2885 -2.2565 6.0370 -3.7805 0.5599 -1.7908 -2.2885 -47.4893 109.0316 28.7588 -13.0770 35.2108 5.5055 -24.2233 32.7496 8.6981 -2.8337 -2939.5288 -858.1939 -256.6020 170.4649 -79.5205 176.1763 -38.4655 -46.7912 -22.6793 -597.2411 -544.6474 -200.5181 -9.8380 -30.2536 77.1839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0510699999999 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14IS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 8.007708 0.000000 5.503534 2.834996 0.000000 4.432881 4.213074 1.378081 0.000000 3.089794 5.069291 2.421605 1.424807 0.000000 4.974869 5.079286 2.427631 1.422065 2.468827 0.000000 2.152745 6.440236 3.696378 2.439284 1.407476 2.822125 0.000000 4.431623 6.450743 3.704341 2.443347 2.830984 1.408296 2.433255 0.000000 3.101917 7.050671 4.215685 2.837616 2.462436 2.459212 1.413094 1.415407 0.000000 6.536512 1.628009 1.206992 2.585066 3.513133 3.521974 4.851655 4.861302 5.422664 0.000000 3.169007 4.866014 2.652684 2.180613 1.092717 3.453638 2.188266 3.923606 3.458227 3.486368 0.000000 6.068627 4.886271 2.664665 2.179523 3.455411 1.093831 3.915897 2.184694 3.454525 3.504195 4.349634 0.000000 5.272770 7.219634 4.592155 3.435994 3.925708 2.169300 3.424474 1.094737 2.171608 5.686646 5.018342 2.515085 0.000000 3.173483 8.143651 5.308666 3.930595 3.452477 3.447894 2.185501 2.182973 1.092981 6.515645 4.363649 4.357240 2.503976 0.000000 1.5418128 0.2328455 0.2022948 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2556 NPrTT= 12609 LenC2= 2384 LenP2D= 8532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 9.15D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -732.688685769923 -732.629957592459 0.058728177464 -732.751589466605 -0.121631874146 -732.785735704411 -0.034146237806 -732.814375683726 -0.028639979314 -732.820273391699 -0.005897707973 -732.820691952506 -0.000418560807 -732.820738368135 -0.000046415629 -732.820742072775 -0.000003704639 -732.820742556426 -0.000000483651 -732.820742606184 -0.000000049758 -732.820742612625 -0.000000006441 -732.820742613148 -0.000000000523 -732.820742613271 -0.000000000124 -732.820742613288 -0.000000000016 -732.820742613 15 7.229492261921e+02 -2.685703057286e+03 7.466103961259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24836249. IVT= 61049 IEndB= 61049 NGot= 939524096 MDV= 915633892 LenX= 915633892 LenY= 915619762 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.02405694e-01 6.01807652e-01 -1.37763164e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 16 7 6 6 6 6 6 6 6 1 1 1 1 0.015577265 -0.016598002 -0.001024922 -0.011892968 -0.004862004 -0.011029362 0.049508417 0.022829943 0.069393298 0.042516581 0.016768703 0.012962229 -0.000599705 -0.016737305 0.004902746 -0.006674598 0.015278486 -0.000638086 -0.006038429 0.006477133 -0.000287095 -0.001189087 0.004405321 -0.001265929 0.016708057 0.006800214 -0.006377294 -0.097948282 -0.037341831 -0.067401091 -0.001422665 -0.003712289 0.001928858 -0.005245671 0.002362072 0.001785732 0.001588184 0.005068738 -0.001737349 0.005112901 -0.000739178 -0.001211735 0.097948282 0.025610086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -732.861722610343 -732.861735474472 -0.000012864129 -732.861732938041 0.000002536431 -732.861736225169 -0.000003287128 -732.861736333730 -0.000000108562 -732.861736382026 -0.000000048296 -732.861736383637 -0.000000001610 -732.861736383834 -0.000000000198 -732.861736383854 -0.000000000020 -732.861736383872 -0.000000000018 -732.861736384 10 7.222122560495e+02 -2.639439030946e+03 7.239497681673e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24832302. IVT= 61049 IEndB= 61049 NGot= 939524096 MDV= 915633892 LenX= 915633892 LenY= 915619762 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= 6903 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 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 -88.091487 -14.062042 -10.013566 -9.998216 -9.977632 -9.944022 -9.940479 -9.939738 -9.939373 -7.693029 -5.716901 -5.706616 -5.706085 -0.913381 -0.816313 -0.750888 -0.720571 -0.708814 -0.649110 -0.629679 -0.575183 -0.520982 -0.476011 -0.454912 -0.417096 -0.410239 -0.398441 -0.391719 -0.371489 -0.354264 -0.354194 -0.326105 -0.287624 -0.270687 -0.249277 -0.232589 -0.230808 -0.217169 -0.090670 -0.082894 -0.070498 -0.036994 -0.006357 0.029110 0.032118 0.040447 0.044225 0.082196 0.089054 0.112636 0.119266 0.138290 0.150301 0.169680 0.189329 0.230118 0.237763 0.243275 0.259118 0.277730 0.280352 0.288573 0.319604 0.333137 0.338022 0.341517 0.361639 0.367879 0.372427 0.375606 0.401190 0.401851 0.413576 0.435924 0.451832 0.465329 0.476045 0.558852 0.562907 0.572695 0.583086 0.594351 0.618233 0.635775 0.654291 0.670474 0.736810 0.756233 0.833918 0.855715 0.870251 0.888225 0.905723 0.949392 0.980066 1.029540 1.084476 1.122217 1.194550 1.223248 1.251926 1.324537 1.419165 5.095676 5.097071 5.173460 7.395894 12.886733 22.256546 22.380183 22.491689 22.518779 22.604703 22.635579 22.733953 31.466395 191.637863 121.096038 22.041757 15.954285 15.957680 15.957682 15.954107 15.955804 15.955333 15.954975 18.391811 17.449378 17.467516 17.468155 2.145777 1.579483 1.849119 1.513850 2.117282 0.802618 1.759200 1.409071 1.446496 1.239831 1.358257 1.244235 1.259889 2.277071 1.148873 1.445498 1.070868 1.396183 1.213815 1.064459 1.176243 0.582181 0.886310 1.877930 1.637066 1.589716 1.291144 1.396760 2.026756 1.871321 2.369110 0.396720 0.290126 0.438118 1.800012 1.293230 1.174447 1.126342 1.273596 0.986914 2.150123 0.965260 1.158788 1.194414 1.268254 1.351694 1.278795 1.699463 1.475234 1.336029 1.407628 1.626368 1.738250 1.554806 1.988426 1.499069 2.107171 2.356154 1.547577 1.781071 2.091100 1.479104 2.305003 1.988464 2.389718 2.621675 2.344686 2.339681 2.993996 2.247367 2.910901 2.181163 2.757585 2.187288 1.164933 3.717271 2.487244 3.075221 2.929823 2.892955 2.987091 2.684930 2.852435 2.123074 2.353780 2.704810 2.745707 2.695476 3.679980 2.954635 13.847067 13.846664 13.934508 29.706243 2.858805 57.400517 57.401822 57.389960 57.392456 57.390584 57.396004 57.380709 80.068553 495.183790 7.222122560495D+02 PT698S Sat Sep 2 18:38:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I S N C C C C C C C H H H H 0.137576 0.202288 0.101753 0.404803 -0.304921 -0.380957 -0.341029 -0.187655 -0.178425 -0.483005 0.269802 0.258400 0.245789 0.255582 0.00000 -9.94402 -9.94048 -9.93974 -9.93937 -7.69303 -5.71690 -5.70662 -5.70608 -0.91338 -0.81631 -0.75089 -0.72057 -0.70881 -0.64911 -0.62968 -0.57518 -0.52098 -0.47601 -0.45491 -0.41710 -0.41024 -0.39844 -0.39172 -0.37149 -0.35426 -0.35419 -0.32611 -0.28762 -0.27069 -0.24928 -0.23259 -0.23081 -0.21717 -0.09067 -0.08289 -0.07050 -0.03699 -0.00636 0.02911 0.03212 0.04045 0.04422 0.08220 0.08905 0.11264 0.11927 0.13829 0.15030 0.16968 0.18933 0.23012 0.23776 0.24328 0.25912 0.27773 0.28035 0.28857 0.31960 0.33314 0.33802 0.34152 0.36164 0.36788 0.37243 0.37561 0.40119 0.40185 0.41358 0.43592 0.45183 0.46533 0.47604 0.55885 0.56291 0.57270 0.58309 0.59435 0.61823 0.63578 0.65429 0.67047 0.73681 0.75623 0.83392 0.85571 0.87025 0.88822 0.90572 0.94939 0.98007 1.02954 1.08448 1.12222 1.19455 1.22325 1.25193 1.32454 1.41916 5.09568 5.09707 5.17346 7.39589 12.88673 22.25655 22.38018 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.03671 0.96051 0.88253 0.88929 1.05912 0.56076 0.56960 0.85145 0.02076 0.02054 0.02773 0.74108 1.22730 0.97823 1.00783 1.09957 0.81701 1.78911 1.80285 1.80301 0.21342 0.21049 0.21051 0.56946 0.75064 0.75136 0.29823 0.77873 0.80123 1.15903 0.83122 0.83710 0.50988 1.01652 1.07134 1.04770 -0.39317 0.28641 0.32983 1.17434 0.81424 0.76569 0.26711 0.81059 0.94465 0.83932 -0.10959 -0.20381 0.19944 1.17437 0.81403 0.75653 0.54075 0.89345 0.94196 0.78353 -0.00381 0.19795 0.21769 1.17438 0.81409 0.75498 0.55088 0.93732 0.90558 0.77260 0.12541 0.11270 0.23591 1.17456 0.81400 0.74918 0.65125 0.85694 0.85948 0.80191 0.04846 0.04780 0.27745 1.17442 0.81415 0.75942 0.50985 0.91045 0.93920 0.75306 -0.05695 0.12742 0.23720 1.17440 0.81412 0.75732 0.53222 0.95149 0.88892 0.76836 0.15490 -0.06236 0.21528 1.17452 0.81433 0.79716 0.77380 0.97893 0.78407 0.78937 0.22483 0.21803 0.21317 0.51011 0.21313 0.51175 0.22680 0.51366 0.24258 0.51254 0.23015 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I S N C C C C C C C H H H H 0.120997 0.149957 0.304150 0.498027 -0.316442 -0.383856 -0.281025 -0.168231 -0.194652 -0.768218 0.276762 0.261453 0.243763 0.257315 0.00000 8.31198841e-01 7.92433946e-01 -1.16223797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1127 2.0142 -0.2954 2.9339 -88.1514 -72.5147 -82.7532 -0.3351 0.1602 -1.2757 -7.0116 8.6251 -1.6134 -0.3351 0.1602 -1.2757 13.8719 113.9993 -12.2481 -2.4551 45.9752 -7.2278 -20.4060 34.1842 -5.9498 -2.5413 -4013.7307 -875.5638 -124.2801 91.9553 31.2290 124.0506 36.6152 25.0091 52.5580 -759.3125 -698.9040 -187.3584 7.9308 9.9681 50.8255 0 -732.8617364 5.167E-9 2.337E-4 -5.2129616,6.4125165,-1.1995549,-0.249154,0.1191077,-0.948458 C01 [X(C7H4I1N1S1)] 0.8311988 0.7924339 -0.1162238 @ 0.000094941 -0.000120259 0.000015281 -0.000071569 -0.000008324 -0.000084196 0.000526799 0.000381002 -0.000302350 0.000532619 0.000120531 -0.000078011 0.000013458 -0.000212359 0.000058060 -0.000073122 0.000110822 0.000043013 -0.000139949 0.000138084 -0.000024382 -0.000004141 -0.000074202 -0.000003900 0.000115551 0.000085612 0.000000239 -0.001006192 -0.000416697 0.000340523 -0.000017756 0.000001148 0.000010590 -0.000022236 -0.000009620 0.000015978 0.000029410 0.000033145 -0.000003157 0.000022187 -0.000028883 0.000012313 257.0510699999999 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14IS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000151083 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H4INS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.0510699999999 0 1 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14IS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13057.inp" -scrdir="/scratch/" chk=000151083-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 000151083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 32 14 12 12 12 12 12 12 12 1 1 1 1 126.9004000 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 0 0 0 0 0 0 0 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 (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| 0.000975 0.000238 0.023865 0.005774 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.858015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.4152636985 117 263 117 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0510699999999 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14IS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 8.007707 0.000000 5.503533 2.834996 0.000000 4.432880 4.213074 1.378081 0.000000 3.089793 5.069291 2.421605 1.424807 0.000000 4.974869 5.079285 2.427631 1.422065 2.468827 0.000000 2.152745 6.440236 3.696378 2.439283 1.407475 2.822125 0.000000 4.431622 6.450744 3.704341 2.443347 2.830984 1.408297 2.433255 0.000000 3.101917 7.050671 4.215686 2.837616 2.462437 2.459213 1.413094 1.415406 0.000000 6.536512 1.628008 1.206992 2.585066 3.513133 3.521974 4.851655 4.861303 5.422665 0.000000 3.169007 4.866014 2.652683 2.180613 1.092716 3.453638 2.188265 3.923606 3.458227 3.486368 0.000000 6.068627 4.886271 2.664664 2.179523 3.455411 1.093830 3.915896 2.184694 3.454525 3.504195 4.349633 0.000000 5.272769 7.219634 4.592155 3.435994 3.925709 2.169300 3.424474 1.094737 2.171607 5.686647 5.018342 2.515085 0.000000 3.173483 8.143651 5.308665 3.930594 3.452476 3.447894 2.185501 2.182972 1.092980 6.515645 4.363649 4.357240 2.503976 0.000000 C7H4INS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0510699999999 AuxInfo=1/0/N:8,9,6,5,10,7,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1/rA:14IS1N2C3C3C3C3C3C3C2HHHH/rB:;;s3;s4;s4;s1s5;s6;s7s8;s2s3;s5;s6;s8;s9;/rC:;;;;;;;;;;;;;; 1.5418127 0.2328455 0.2022948 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= 2556 NPrTT= 12609 LenC2= 2384 LenP2D= 8532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 9.15D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -732.757041428176 -732.732316679513 0.024724748664 -732.812062508803 -0.079745829291 -732.815279395433 -0.003216886630 -732.857494951459 -0.042215556025 -732.861057402141 -0.003562450682 -732.861568189524 -0.000510787383 -732.861590295294 -0.000022105770 -732.861598042219 -0.000007746925 -732.861598352974 -0.000000310755 -732.861598435862 -0.000000082888 -732.861598440157 -0.000000004294 -732.861598440770 -0.000000000613 -732.861598440809 -0.000000000039 -732.861598440814 -0.000000000005 -732.861598441 15 7.222122013724e+02 -2.639438743962e+03 7.239496804505e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24832490. IVT= 61237 IEndB= 61237 NGot= 402653184 MDV= 378762792 LenX= 378762792 LenY= 378748662 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652923 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=24817610. 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= 6903 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 44 vectors produced by pass 0 Test12= 6.67D-15 2.22D-09 XBig12= 7.05D+02 1.88D+01. AX will form 44 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.67D-15 2.22D-09 XBig12= 2.89D+02 5.92D+00. 42 vectors produced by pass 2 Test12= 6.67D-15 2.22D-09 XBig12= 2.57D+00 2.61D-01. 42 vectors produced by pass 3 Test12= 6.67D-15 2.22D-09 XBig12= 4.09D-03 1.51D-02. 38 vectors produced by pass 4 Test12= 6.67D-15 2.22D-09 XBig12= 5.34D-06 4.59D-04. 10 vectors produced by pass 5 Test12= 6.67D-15 2.22D-09 XBig12= 3.30D-09 1.32D-05. 2 vectors produced by pass 6 Test12= 6.67D-15 2.22D-09 XBig12= 3.35D-13 8.60D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 220 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.154 -22.720 122.784 0.024 -0.003 38.464 488.812 -83.262 257.490 0.117 -0.049 52.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT319.300S Sat Sep 2 18:39:49 2017 -88.09148 -14.06205 -10.01357 -9.99822 -9.97763 -9.94403 -9.94048 -9.93974 -9.93938 -7.69303 -5.71690 -5.70662 -5.70608 -0.91338 -0.81632 -0.75089 -0.72058 -0.70882 -0.64912 -0.62968 -0.57519 -0.52098 -0.47601 -0.45491 -0.41710 -0.41024 -0.39844 -0.39172 -0.37149 -0.35427 -0.35420 -0.32611 -0.28763 -0.27069 -0.24920 -0.23260 -0.23081 -0.21717 -0.09067 -0.08291 -0.07050 -0.03699 -0.00636 0.02911 0.03208 0.04044 0.04420 0.08219 0.08905 0.11263 0.11926 0.13828 0.15030 0.16968 0.18932 0.23010 0.23776 0.24325 0.25912 0.27772 0.28032 0.28853 0.31961 0.33315 0.33800 0.34150 0.36162 0.36788 0.37240 0.37560 0.40118 0.40185 0.41357 0.43592 0.45182 0.46532 0.47602 0.55885 0.56291 0.57267 0.58307 0.59433 0.61826 0.63576 0.65429 0.67046 0.73682 0.75618 0.83391 0.85564 0.87021 0.88824 0.90571 0.94937 0.98001 1.02955 1.08445 1.12220 1.19454 1.22324 1.25187 1.32452 1.41916 5.09564 5.09705 5.17349 7.39590 12.88662 22.25654 22.38018 22.49169 22.51877 22.60470 22.63557 22.73395 31.46638 191.63787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I S N C C C C C C C H H H H 0.120972 0.150023 0.304168 0.498078 -0.316497 -0.383881 -0.280981 -0.168317 -0.194613 -0.768327 0.276786 0.261473 0.243808 0.257309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I S N C C C C C C C 0.120972 0.150023 0.304168 0.498078 -0.039711 -0.122408 -0.280981 0.075490 0.062696 -0.768327 0.00000 -6.69182591e-01 9.40386931e-01 -3.65866573e-04 2.41153695e+02 -2.27198334e+01 1.22783519e+02 2.43359172e-02 -3.25372383e-03 3.84638974e+01 -8.5207 -7.1915 -0.0008 0.0013 0.0018 4.3243 19.7267 66.6555 148.0319 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 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 19.4547 66.6434 148.0270 166.2336 243.6414 248.1378 360.5993 384.2148 418.2368 437.4911 449.3342 559.4660 638.6610 680.6591 689.0795 788.5376 889.7679 908.2133 923.5106 975.8635 980.5548 1058.8844 1093.7567 1178.8591 1258.0956 1294.0144 1356.1977 1410.3382 1458.0282 1552.2714 1590.1077 2197.5843 3148.2749 3170.0514 3177.4757 3181.9849 15.2712 7.3856 5.1631 9.9792 9.6676 5.4348 9.5345 9.1245 6.4264 3.9360 7.1510 5.4440 7.2899 2.1847 9.8394 1.4063 1.4247 1.4352 8.7363 5.8167 1.3429 2.1029 1.5722 1.0830 2.3170 1.5599 6.3707 3.2340 2.5138 6.3808 6.5234 12.8874 1.0875 1.0933 1.0943 1.0988 0.0034 0.0193 0.0667 0.1625 0.3381 0.1972 0.7305 0.7936 0.6623 0.4439 0.8507 1.0039 1.7519 0.5964 2.7527 0.5152 0.6646 0.6975 4.3900 3.2636 0.7607 1.3892 1.1081 0.8867 2.1607 1.5390 6.9037 3.7900 3.1486 9.0586 9.7179 36.6697 6.3509 6.4735 6.5093 6.5551 0.1230 0.0386 0.6957 0.1057 1.8296 0.0015 2.5998 0.8033 0.5761 7.0980 1.6400 0.0822 2.4995 30.2889 110.0561 55.2650 17.9402 6.9437 25.0494 12.1318 0.7358 19.8686 2.7926 0.7883 5.9768 1.0724 2.1637 8.9437 77.8218 83.4825 122.1643 1491.8369 6.0195 2.0407 2.9875 6.1341 53 16 7 6 6 6 6 6 6 6 1 1 1 1 -0.12 0.07 0.00 0.31 0.35 0.00 -0.05 -0.38 0.00 0.00 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