Gaussian 09 GINC-KIMIK2063 CBGUSER 000069112 EM64L-G09RevD.01 3-Jun-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 262.4317699999999 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1973.inp" -scrdir="/scratch/" chk=000069112.chk nprocshared=4 mem=3GB #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 000069112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 35 16 12 12 12 12 12 12 12 1 1 1 1 126.9004000 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 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 4 4 4 5 6 6 7 7 8 8 9 5 10 10 5 6 10 7 8 11 9 12 9 13 14 2.0936 1.7707 1.2469 1.3947 1.3949 1.4583 1.3948 1.3949 1.0871 1.3949 1.0871 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 120.0005 122.7166 117.2829 122.1093 117.8857 120.005 119.995 121.0906 118.9132 119.9992 121.4064 118.5944 120.0025 120.0092 119.9882 119.9977 120.0166 119.9857 119.9639 121.1862 118.8499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 14 -179.9843 0.0018 -0.0215 179.9646 -0.0067 -179.6126 -179.9715 0.4226 -120.0714 59.9925 59.8923 -120.0438 179.9951 -0.0202 0.0084 179.993 0.0014 -179.9064 179.6158 -0.2919 -0.0137 179.9691 -179.9988 -0.0159 0.0088 -179.974 179.9166 -0.0663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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= 2436 LenP2D= 8707. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 8.31D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.01867 0.02098 0.02154 0.02157 0.02157 0.02161 0.02170 0.02186 0.02347 0.06739 0.07983 0.14645 0.15839 0.15961 0.16006 0.16015 0.20822 0.22011 0.22520 0.23943 0.25439 0.26691 0.35149 0.35208 0.35264 0.35593 0.36071 0.41065 0.42962 0.44746 0.46355 0.46502 0.53409 0.57275 0.86409 RFO step: Lambda=-3.57570626D-09. 1 2 0.00029984 0.00000009 0.00000008 0.00000004 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 D27 D28 4.06231 3.66075 2.31808 2.71111 2.69517 2.80637 2.67259 2.65454 2.06510 2.66736 2.06616 2.66959 2.06770 2.06939 2.06093 2.12344 2.09871 2.18298 2.00626 2.09380 2.12324 2.06008 2.09987 2.10624 2.08755 2.08939 2.08761 2.09250 2.10307 2.09450 2.08332 2.10536 2.03612 1.99107 2.25596 -3.12738 -0.00453 0.02993 -3.13040 -0.00304 3.14067 3.12306 -0.01641 -2.98067 0.15216 0.17698 -2.97337 3.13364 -0.00841 0.00897 -3.13308 0.00622 -3.13691 -3.13753 0.00252 -0.00580 3.13778 3.13625 -0.00335 -0.00178 3.13780 3.14136 -0.00224 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 0.00017 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00003 -0.00009 0.00007 -0.00024 -0.00008 -0.00002 0.00001 0.00013 0.00016 -0.00046 -0.00055 -0.00061 -0.00071 0.00007 0.00006 -0.00007 -0.00009 -0.00003 -0.00002 -0.00006 -0.00005 0.00003 0.00005 0.00004 0.00006 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00003 -0.00013 -0.00011 -0.00010 -0.00008 0.00008 0.00001 0.00006 -0.00001 -0.00005 -0.00005 -0.00002 -0.00003 0.00008 0.00008 0.00007 0.00006 -0.00001 -0.00001 0.00007 0.00006 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00018 0.00002 0.00003 0.00001 -0.00005 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00006 -0.00003 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00005 -0.00022 -0.00004 -0.00035 -0.00017 0.00006 0.00002 0.00018 0.00015 -0.00050 -0.00060 -0.00063 -0.00073 0.00015 0.00014 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00005 0.00005 0.00007 -0.00002 -0.00003 -0.00002 -0.00003 4.06229 3.66093 2.31811 2.71114 2.69517 2.80632 2.67260 2.65455 2.06512 2.66738 2.06617 2.66960 2.06771 2.06940 2.06095 2.12343 2.09870 2.18295 2.00632 2.09378 2.12324 2.06004 2.09990 2.10626 2.08756 2.08937 2.08760 2.09250 2.10308 2.09451 2.08331 2.10537 2.03609 1.99105 2.25602 -3.12760 -0.00457 0.02959 -3.13057 -0.00298 3.14069 3.12324 -0.01627 -2.98118 0.15156 0.17635 -2.97411 3.13380 -0.00827 0.00896 -3.13310 0.00619 -3.13694 -3.13753 0.00252 -0.00576 3.13783 3.13630 -0.00329 -0.00180 3.13777 3.14135 -0.00228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001639 0.000300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.288622e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 6 6 7 7 8 8 9 5 10 10 5 6 10 7 8 11 9 12 9 13 14 2.1497 1.9372 1.2267 1.4347 1.4262 1.4851 1.4143 1.4047 1.0928 1.4115 1.0934 1.4127 1.0942 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 118.0827 121.6641 120.247 125.0758 114.9502 119.9661 121.6526 118.0337 120.3136 120.6789 119.6079 119.7132 119.6114 119.8914 120.4971 120.006 119.3657 120.6282 116.6611 114.08 129.2572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 -179.1859 -0.2598 1.715 -179.3589 -0.1741 179.9472 178.9383 -0.9405 -170.7799 8.7182 10.1402 -170.3617 179.5445 -0.4816 0.5139 -179.5123 0.3566 -179.7317 -179.7674 0.1443 -0.3322 179.7817 179.6939 -0.1922 -0.102 179.7827 179.9869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.4317699999999 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 4.623759 0.000000 3.309473 2.625998 0.000000 3.071266 2.817149 2.331581 0.000000 2.093601 3.904371 3.034038 1.394741 0.000000 4.377334 3.321979 3.372282 1.394937 2.415939 0.000000 3.010040 5.064766 4.348598 2.415901 1.394830 2.789741 0.000000 4.882464 4.630774 4.591024 2.416032 2.789677 1.394926 2.415952 0.000000 4.334583 5.362133 4.984627 2.789750 2.415985 2.416016 1.394920 1.394814 0.000000 3.340738 1.770722 1.246934 1.458291 2.504104 2.436673 3.771656 3.727277 4.246965 0.000000 5.237692 3.112370 3.573667 2.166530 3.408322 1.087117 3.876705 2.143361 3.393725 2.650059 0.000000 3.081880 5.975681 5.121801 3.410325 2.169727 3.876621 1.087114 3.391449 2.139899 4.668785 4.963440 0.000000 5.968504 5.298393 5.468806 3.400396 3.875830 2.154315 3.400175 1.086154 2.153991 4.590302 2.463788 4.284413 0.000000 5.161587 6.408331 6.050790 3.875838 3.400316 3.400144 2.154334 2.153911 1.086088 5.332935 4.287460 2.458575 2.480507 0.000000 0.8733669 0.5779484 0.3742390 -9.93940 -9.93693 -9.93502 -9.93196 -9.20831 -7.03295 -7.02180 -7.01934 -1.00657 -0.83152 -0.80493 -0.73462 -0.72751 -0.65299 -0.61075 -0.57925 -0.52926 -0.48446 -0.45611 -0.45166 -0.42172 -0.41287 -0.39660 -0.38398 -0.36676 -0.35024 -0.32967 -0.29935 -0.29605 -0.28717 -0.27012 -0.24905 -0.24013 -0.22785 -0.11038 -0.06924 -0.06750 -0.06100 -0.00365 0.03935 0.04557 0.04802 0.07852 0.10152 0.11602 0.12470 0.14309 0.16086 0.19587 0.21315 0.22246 0.24268 0.24584 0.26318 0.28025 0.31729 0.32090 0.33064 0.33906 0.35114 0.35971 0.36843 0.38804 0.39052 0.40343 0.41369 0.41954 0.43555 0.45993 0.47261 0.48094 0.51236 0.57471 0.59443 0.61270 0.62090 0.64828 0.65530 0.66357 0.70304 0.71717 0.72757 0.77859 0.81445 0.84646 0.87328 0.89713 0.89974 0.94508 0.99009 1.08888 1.10714 1.11685 1.16908 1.21708 1.26132 1.44670 1.59952 5.86159 5.87551 5.88224 8.75393 13.29594 22.23068 22.46513 22.52941 22.53935 22.63707 22.65137 22.77210 41.47920 217.65512 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|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 -100.72801 -18.80114 -10.05196 -9.97609 -9.95708 -9.93940 -9.93693 -9.93502 -9.93196 -9.20831 -7.03295 -7.02180 -7.01934 -1.00657 -0.83152 -0.80493 -0.73462 -0.72751 -0.65299 -0.61075 -0.57925 -0.52926 -0.48446 -0.45611 -0.45166 -0.42172 -0.41287 -0.39660 -0.38398 -0.36676 -0.35024 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 1.03608 0.96756 1.00615 0.77700 1.05868 0.70746 0.38773 0.82959 0.02613 0.01420 0.02601 0.74386 1.22398 0.97491 1.01009 1.09641 0.90470 1.79772 1.79575 1.79418 0.22736 0.22771 0.22767 0.86310 0.83477 0.81681 0.83921 0.82512 0.76723 1.13262 0.85903 0.98704 0.86451 1.27494 1.02561 1.04540 0.35287 0.29914 0.25845 1.17425 0.81395 0.76098 0.32384 0.89164 0.92973 0.83142 -0.16988 -0.30919 0.16774 1.17445 0.81388 0.73976 0.73396 0.91652 0.83650 0.81117 0.16616 0.04078 0.28198 1.17436 0.81402 0.75663 0.53038 0.93448 0.93156 0.76301 0.05800 0.13590 0.23042 1.17437 0.81406 0.75950 0.49294 0.91036 0.95048 0.76830 -0.03541 0.11754 0.21002 1.17438 0.81414 0.75788 0.50682 0.92577 0.94224 0.75848 0.00528 0.10433 0.23032 1.17440 0.81412 0.76117 0.50399 0.95346 0.91597 0.74961 0.16012 -0.04001 0.22372 1.17464 0.81371 0.78772 0.61692 0.91973 0.75645 0.79462 0.11836 0.17048 0.10715 0.51613 0.21844 0.51581 0.22200 0.51829 0.23479 0.51802 0.23321 -3.8552 -1.4238 -0.7568 4.1788 -76.8450 -71.8868 -83.1979 0.4401 -2.2661 -2.6429 0.4649 5.4231 -5.8880 0.4401 -2.2661 -2.6429 -112.8577 -88.1217 32.7617 -23.0849 -30.9680 2.8287 -21.8806 -32.6255 11.3958 -1.6668 -1380.2000 -1294.3268 -231.8673 5.6682 44.2923 48.2672 -4.8140 54.9650 15.4426 -439.8799 -293.8473 -281.5622 -3.7529 14.8198 -4.8173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4317699999999 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 5.405961 0.000000 3.134330 2.718451 0.000000 3.197490 2.881959 2.452696 0.000000 2.149680 4.249088 3.031027 1.434660 0.000000 4.502250 3.052760 3.688696 1.426222 2.453321 0.000000 3.030880 5.326967 4.436443 2.466851 1.414276 2.812661 0.000000 4.983405 4.436076 4.908196 2.471848 2.839598 1.404720 2.445897 0.000000 4.387916 5.407003 5.208608 2.851229 2.455529 2.435156 1.411509 1.412684 0.000000 3.485224 1.937184 1.226677 1.485069 2.549611 2.524555 3.837470 3.823575 4.336025 0.000000 5.362997 2.473459 3.926021 2.166418 3.437098 1.092804 3.905399 2.171882 3.429451 2.706746 0.000000 3.030495 6.330849 5.134260 3.456273 2.173380 3.906003 1.093365 3.434653 2.172026 4.719562 4.998747 0.000000 6.077007 4.955385 5.839439 3.458153 3.933761 2.168511 3.440541 1.094181 2.182157 4.692369 2.501594 4.342288 0.000000 5.191668 6.453258 6.287660 3.946239 3.441139 3.432419 2.169683 2.184295 1.095075 5.431077 4.342479 2.490456 2.525878 0.000000 0.9753420 0.4801299 0.3226072 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= 116 116 116 116 116 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 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= 2434 LenP2D= 8647. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 8.54D-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= 116 116 116 116 116 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -815.085996576691 -814.683097654546 0.402898922146 -815.083781469130 -0.400683814584 -815.290437228244 -0.206655759114 -815.296817352791 -0.006380124546 -815.298993334883 -0.002175982093 -815.300924094224 -0.001930759341 -815.301067874869 -0.000143780645 -815.301103931219 -0.000036056350 -815.301108278403 -0.000004347184 -815.301109409652 -0.000001131249 -815.301109431082 -0.000000021430 -815.301109437812 -0.000000006730 -815.301109437956 -0.000000000143 -815.301109437994 -0.000000000038 -815.301109437987 0.000000000007 -815.301109438 16 8.048702724512e+02 -2.951851264825e+03 8.138269007720e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24836966. IVT= 61049 IEndB= 61049 NGot= 402653184 MDV= 378762980 LenX= 378762980 LenY= 378748850 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. -1.51674821e+00 -5.60160937e-01 -2.97755836e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 17 8 6 6 6 6 6 6 6 1 1 1 1 0.007324508 0.016895241 -0.003055581 0.010489717 -0.021100800 -0.024127194 0.008026613 -0.004939144 -0.005599527 0.003210834 -0.015786763 -0.016009170 -0.002667561 0.009826747 0.001287383 -0.008322366 -0.014158294 -0.001355828 -0.009786823 0.008164368 -0.001106368 -0.004917797 -0.011232285 0.003524275 -0.009615602 -0.001890737 -0.000498791 0.009177576 0.036600646 0.048286948 0.005257859 -0.003216510 -0.000768972 0.000363123 0.005090111 -0.000829344 -0.002627195 -0.005242517 0.000875211 -0.005912883 0.000989938 -0.000623043 0.048286948 0.012736996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.317654209327 -815.317675376983 -0.000021167657 -815.317675538685 -0.000000161702 -815.317675521884 0.000000016801 -815.317675586393 -0.000000064508 -815.317675591325 -0.000000004932 -815.317675591390 -0.000000000065 -815.317675591449 -0.000000000059 -815.317675591450 -0.000000000001 -815.317675591 9 8.043137866941e+02 -2.929506525493e+03 8.030973904690e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24835979. IVT= 61049 IEndB= 61049 NGot= 402653184 MDV= 378762980 LenX= 378762980 LenY= 378748850 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 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 -100.696595 -18.814774 -10.057709 -9.992024 -9.973856 -9.950585 -9.948543 -9.948513 -9.943171 -9.175363 -6.999739 -6.988865 -6.987498 -1.019970 -0.825728 -0.761019 -0.731965 -0.721536 -0.654935 -0.612883 -0.577031 -0.531839 -0.478770 -0.456306 -0.438141 -0.422959 -0.412171 -0.403599 -0.392309 -0.362580 -0.354751 -0.333008 -0.289805 -0.281897 -0.278253 -0.268453 -0.264275 -0.237328 -0.234435 -0.127898 -0.087837 -0.077235 -0.046372 -0.033840 0.036970 0.041220 0.043143 0.069723 0.094807 0.109122 0.118726 0.143738 0.158219 0.175451 0.200647 0.220358 0.231909 0.242644 0.249911 0.272366 0.299317 0.316390 0.329949 0.337138 0.349370 0.351936 0.364043 0.371291 0.381605 0.398116 0.405505 0.407452 0.414502 0.455687 0.469852 0.483584 0.521531 0.564014 0.581616 0.606939 0.620868 0.634737 0.649103 0.671207 0.733614 0.736527 0.752254 0.770842 0.788015 0.832986 0.874219 0.883898 0.938507 0.961686 0.995669 1.078649 1.113537 1.123183 1.148594 1.195003 1.276314 1.422357 1.654456 5.881921 5.921573 5.935387 8.766872 13.244408 22.222749 22.450829 22.522687 22.541057 22.616704 22.636169 22.733436 41.491931 217.659025 137.016895 29.115617 15.956384 15.957516 15.955024 15.955782 15.953490 15.955764 15.955368 21.398296 20.481149 20.495992 20.497105 2.716089 1.511381 2.493490 1.562676 1.972238 0.899661 1.587854 1.464633 1.574179 1.418641 1.438348 1.920712 1.296659 1.495135 1.699975 1.581516 1.206791 1.412578 1.244411 0.983817 2.117387 1.941314 1.850966 1.966478 0.909932 1.195646 1.815643 1.332490 1.408932 2.720329 1.951833 0.290364 0.258621 0.318654 1.742841 1.268704 1.160941 1.227576 1.348713 1.284336 1.460153 1.431569 1.441043 1.369863 1.310536 1.286915 1.309430 1.965258 1.328398 1.711223 1.669253 1.432666 1.925217 1.554079 1.844084 1.950867 2.182177 1.772203 1.701468 2.140679 2.199247 1.579604 2.172838 2.871490 2.249917 2.811908 1.985403 2.960278 2.600972 2.718623 2.958619 2.328493 2.911797 1.661304 2.504805 2.735774 2.612313 2.770276 2.843966 2.893065 2.581371 2.985344 3.418685 2.887904 2.572419 2.291911 2.595174 2.807125 2.882100 5.102255 16.520933 16.570549 16.517430 34.803795 2.902393 57.398396 57.403369 57.403611 57.384742 57.390251 57.385153 57.379713 105.842809 561.857523 8.043137866941D+02 PT975.200S Sat Jun 3 14:40:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl O C C C C C C C H H H H 0.163400 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1.36054 -0.38081 0.37114 0.03338 -0.23411 -0.03948 0.31374 0.11656 0.34041 0.06278 0.54135 -0.68933 -0.70495 -0.04693 0.53332 0.96308 2.84074 -0.89917 1.38738 1.20647 -2.19517 -2.60451 0.21627 -0.00149 -0.03281 -0.01337 -0.04314 -0.06773 -0.06738 0.09406 -0.06299 -0.08031 0.06266 -0.02757 -0.04660 0.00513 -0.00766 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 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 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0.91299 0.82631 -0.16212 -0.30570 0.21345 1.17457 0.81388 0.74370 0.73633 0.90803 0.81675 0.77972 0.16277 0.05500 0.27686 1.17443 0.81398 0.75983 0.55568 0.93531 0.93660 0.72426 0.03911 0.12619 0.21887 1.17441 0.81409 0.76006 0.50461 0.89999 0.94767 0.76102 -0.05176 0.11067 0.21674 1.17440 0.81415 0.75643 0.52955 0.91986 0.93894 0.75337 0.01051 0.09209 0.23677 1.17446 0.81412 0.76365 0.52299 0.95095 0.91257 0.72698 0.15212 -0.03672 0.22735 1.17478 0.81372 0.78676 0.60572 0.90065 0.79438 0.70641 0.10370 0.09564 0.18609 0.50718 0.22263 0.51229 0.22567 0.51347 0.24062 0.51341 0.23989 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl O C C C C C C C H H H H 0.180409 -0.114232 -0.084314 0.485042 -0.467602 -0.284269 -0.137505 -0.226068 -0.208477 -0.167840 0.270190 0.262048 0.245916 0.246703 0.00000 -2.02942317e+00 -1.45821106e-01 -5.16521977e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1583 -0.3706 -0.1313 5.1732 -79.7346 -73.8405 -81.3552 2.7158 -0.2336 -0.8668 -1.4245 4.4696 -3.0451 2.7158 -0.2336 -0.8668 -120.8368 -70.0316 0.7172 -29.7208 -25.4732 -2.9187 -14.9116 -28.4582 -0.4789 -1.0473 -1420.0235 -1580.0896 -108.1866 82.5899 -10.2201 126.0255 -3.5805 -7.8867 0.8984 -518.3042 -269.5423 -319.9669 -3.2383 -4.0242 23.0789 0 -815.3176756 6.518E-9 9.318E-6 -1.0590586,3.3230084,-2.2639498,2.0191475,-0.1736936,-0.6444204 C01 [X(C7H4Cl1I1O1)] -2.0294232 -0.1458211 -0.0516522 @ -0.000006080 0.000000141 0.000006990 0.000007690 -0.000000875 -0.000007447 0.000009420 0.000028741 -0.000000746 0.000014960 -0.000009042 0.000002981 -0.000008385 0.000018511 -0.000005424 0.000003875 0.000001826 -0.000000467 -0.000001215 -0.000006495 0.000000926 0.000000855 -0.000009577 -0.000002780 -0.000004943 -0.000009920 0.000005227 -0.000027314 0.000010430 0.000001391 0.000014875 -0.000000430 -0.000002429 -0.000010167 -0.000005135 0.000003148 0.000008138 -0.000008528 -0.000000636 -0.000001709 -0.000009647 -0.000000734 262.4317699999999 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000069112 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H4ClIO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.4317699999999 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10323.inp" -scrdir="/scratch/" chk=000069112-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 000069112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 35 16 12 12 12 12 12 12 12 1 1 1 1 126.9004000 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 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| 0.000134 0.000049 0.117052 0.026476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.623617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 506.7776661811 117 263 117 39 39 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 0 262.4317699999999 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 5.405961 0.000000 3.134329 2.718451 0.000000 3.197490 2.881959 2.452696 0.000000 2.149680 4.249088 3.031027 1.434660 0.000000 4.502250 3.052759 3.688696 1.426222 2.453321 0.000000 3.030880 5.326967 4.436443 2.466851 1.414275 2.812662 0.000000 4.983405 4.436076 4.908196 2.471848 2.839597 1.404720 2.445896 0.000000 4.387916 5.407003 5.208608 2.851229 2.455529 2.435156 1.411508 1.412684 0.000000 3.485223 1.937185 1.226677 1.485069 2.549612 2.524555 3.837470 3.823575 4.336025 0.000000 5.362997 2.473459 3.926021 2.166418 3.437099 1.092804 3.905399 2.171882 3.429452 2.706747 0.000000 3.030496 6.330849 5.134261 3.456274 2.173380 3.906004 1.093366 3.434652 2.172026 4.719563 4.998747 0.000000 6.077007 4.955385 5.839439 3.458153 3.933761 2.168511 3.440541 1.094181 2.182157 4.692369 2.501594 4.342289 0.000000 5.191669 6.453258 6.287661 3.946240 3.441139 3.432420 2.169683 2.184295 1.095076 5.431078 4.342480 2.490456 2.525878 0.000000 C7H4ClIO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4317699999999 AuxInfo=1/0/N:8,9,6,7,4,5,10,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;; 0.9753420 0.4801300 0.3226072 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= 8647. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 8.54D-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= 115 115 115 115 115 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -815.144482611645 -814.842927171200 0.301555440445 -815.146619060596 -0.303691889395 -815.297302636492 -0.150683575896 -815.309924198859 -0.012621562367 -815.316073477909 -0.006149279050 -815.317519539568 -0.001446061658 -815.317667689334 -0.000148149766 -815.317694938663 -0.000027249330 -815.317699681412 -0.000004742748 -815.317700785777 -0.000001104366 -815.317700835274 -0.000000049497 -815.317700852877 -0.000000017603 -815.317700853217 -0.000000000340 -815.317700853249 -0.000000000032 -815.317700853261 -0.000000000012 -815.317700853 16 8.043137614451e+02 -2.929506157046e+03 8.030970285661e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24836167. 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=24822324. 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. 45 vectors produced by pass 0 Test12= 6.76D-15 2.22D-09 XBig12= 4.09D+02 1.04D+01. AX will form 45 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.76D-15 2.22D-09 XBig12= 1.75D+02 4.10D+00. 42 vectors produced by pass 2 Test12= 6.76D-15 2.22D-09 XBig12= 1.16D+00 2.15D-01. 42 vectors produced by pass 3 Test12= 6.76D-15 2.22D-09 XBig12= 1.18D-03 6.04D-03. 37 vectors produced by pass 4 Test12= 6.76D-15 2.22D-09 XBig12= 2.85D-07 6.26D-05. 11 vectors produced by pass 5 Test12= 6.76D-15 2.22D-09 XBig12= 3.65D-11 6.89D-07. 2 vectors produced by pass 6 Test12= 6.76D-15 2.22D-09 XBig12= 9.39D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 221 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.857 -10.616 136.497 0.808 -0.669 36.348 333.693 -42.325 284.642 5.981 -5.162 52.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT337.900S Sat Jun 3 14:42:07 2017 -100.69659 -18.81479 -10.05771 -9.99204 -9.97386 -9.95059 -9.94855 -9.94852 -9.94318 -9.17536 -6.99973 -6.98886 -6.98749 -1.01998 -0.82573 -0.76102 -0.73197 -0.72154 -0.65494 -0.61289 -0.57704 -0.53185 -0.47877 -0.45631 -0.43815 -0.42297 -0.41218 -0.40361 -0.39231 -0.36259 -0.35476 -0.33302 -0.28981 -0.28190 -0.27825 -0.26846 -0.26428 -0.23733 -0.23443 -0.12791 -0.08786 -0.07724 -0.04638 -0.03385 0.03695 0.04122 0.04314 0.06972 0.09480 0.10912 0.11873 0.14373 0.15822 0.17545 0.20064 0.22035 0.23192 0.24264 0.24986 0.27235 0.29934 0.31638 0.32994 0.33714 0.34938 0.35195 0.36405 0.37130 0.38161 0.39812 0.40550 0.40746 0.41450 0.45569 0.46984 0.48359 0.52151 0.56403 0.58163 0.60695 0.62090 0.63474 0.64912 0.67122 0.73362 0.73648 0.75227 0.77085 0.78799 0.83295 0.87421 0.88389 0.93850 0.96167 0.99567 1.07863 1.11357 1.12321 1.14858 1.19499 1.27631 1.42235 1.65448 5.88198 5.92156 5.93534 8.76688 13.24437 22.22274 22.45082 22.52268 22.54105 22.61670 22.63616 22.73343 41.49192 217.65903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl O C C C C C C C H H H H 0.180393 -0.114266 -0.084301 0.485135 -0.467585 -0.284365 -0.137517 -0.226085 -0.208474 -0.167861 0.270237 0.262058 0.245918 0.246713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I Cl O C C C C C C C 0.180393 -0.114266 -0.084301 0.485135 -0.467585 -0.014128 0.124541 0.019833 0.038239 -0.167861 0.00000 2.43226940e-01 2.02065545e+00 -2.55640825e-02 1.56856621e+02 -1.06158866e+01 1.36497048e+02 8.08184876e-01 -6.68917884e-01 3.63478850e+01 -5.6693 0.0020 0.0021 0.0024 2.2472 7.9298 12.0779 96.3565 131.1351 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 12.0347 96.3525 131.1250 188.2779 222.9195 239.9585 335.0575 381.4649 417.2097 468.3094 498.8092 626.0343 628.8060 655.2500 722.8955 779.1483 834.6006 885.4339 974.2690 1000.6759 1002.9395 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