Gaussian 09 GINC-KIMIK2029 CBGUSER 000152075 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 365.4468609999999 0 1 AuxInfo=1/0/N:21,20,19,16,14,12,18,15,13,11,17,3,2,1,10,9,7,8,6,5,4/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,21.4/rA:33ClClClP4OOOOO1O1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s4;;s5;s6;s1s11;s11;s2s14;s13;s8s10s12;s3s15s16;s8;s7;s19;s12;s12;s14;s16;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25829.inp" -scrdir="/scratch/" chk=000152075.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 000152075 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 35 35 35 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 4 5 6 7 8 8 10 11 11 12 12 12 13 14 14 15 16 16 19 19 19 20 20 20 21 21 21 13 15 18 5 6 7 9 11 12 20 17 19 17 13 14 17 22 23 16 15 24 18 18 25 21 26 27 28 29 30 31 32 33 1.7252 1.7291 1.7289 1.6154 1.6218 1.6209 1.5028 1.3687 1.4174 1.417 1.3655 1.4312 1.2235 1.3921 1.3922 1.506 1.0928 1.0936 1.3949 1.3949 1.084 1.3947 1.3949 1.0882 1.5139 1.0958 1.0957 1.0927 1.0927 1.0931 1.095 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 6 6 7 4 4 4 17 5 5 13 6 6 6 17 17 22 1 1 11 11 11 15 2 2 14 13 13 18 8 8 10 3 3 15 8 8 8 21 21 26 7 7 7 28 28 29 19 19 19 31 31 32 4 4 4 4 4 4 5 6 7 8 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 9 7 9 9 11 12 20 19 13 14 14 17 22 23 22 23 23 11 16 16 15 24 24 14 18 18 18 25 25 10 12 12 15 16 16 21 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 103.4329 104.1295 115.0119 104.0306 113.5614 115.2785 125.0076 120.0421 118.4183 115.4848 121.0616 118.5649 120.3735 108.845 109.8654 109.3114 109.0369 108.9662 110.7822 121.1608 119.0227 119.8165 119.814 122.2703 117.9151 117.8093 122.1914 119.9993 119.9939 119.8982 120.1078 126.0611 108.975 124.9639 122.1851 117.8122 120.0028 109.0079 109.4651 109.4685 109.7433 109.7421 109.3996 108.6957 110.5128 109.7304 109.0374 109.0396 109.7943 110.6023 110.605 110.9606 106.8745 108.8415 108.8429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 7 9 5 7 9 5 6 9 4 4 4 4 4 4 4 4 19 19 17 17 17 5 5 14 14 5 5 13 13 6 6 22 22 23 23 1 1 11 11 11 11 24 24 2 2 14 14 13 13 25 25 8 8 8 26 26 26 27 27 27 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 5 5 5 6 6 6 7 7 7 11 11 12 12 12 20 20 20 17 17 19 19 19 13 13 13 13 14 14 14 14 17 17 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 11 11 11 12 12 12 20 20 20 13 14 17 22 23 28 29 30 10 12 21 26 27 1 16 1 16 15 24 15 24 8 10 8 10 8 10 18 25 18 25 2 18 2 18 3 16 3 16 3 15 3 15 31 32 33 31 32 33 31 32 33 -175.6067 -67.1154 59.9953 54.6684 -53.8969 -179.9942 -173.0543 -65.0054 60.0009 179.9768 -0.0001 -179.9982 60.6759 -61.0845 178.544 58.922 -62.2967 -0.0061 -179.9731 -179.998 -59.9517 59.9552 0.0216 -179.9863 179.9981 -0.0098 179.9873 0.2692 0.0102 -179.7079 178.8965 -1.071 -61.2623 118.7703 59.7668 -120.2007 179.9945 0.0006 0.0022 -179.9918 179.9975 -0.003 -0.2723 179.7272 -0.0077 179.995 179.9928 -0.0045 -179.9925 0.0049 0.0015 179.9989 59.1036 -59.1021 179.9989 -60.7707 -178.9765 60.1245 178.9814 60.7757 -60.1233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 198 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 33 33 33 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= 13861 NPrTT= 67634 LenC2= 10632 LenP2D= 31600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.40D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00548 0.00585 0.01280 0.01318 0.01515 0.02105 0.02156 0.02157 0.02161 0.02164 0.02170 0.02178 0.02200 0.02218 0.02457 0.02549 0.02895 0.03520 0.04338 0.05421 0.05607 0.05662 0.05834 0.06847 0.07508 0.10290 0.10959 0.11193 0.11482 0.11960 0.13603 0.14129 0.14326 0.14820 0.15640 0.15920 0.16001 0.16004 0.16026 0.16053 0.16166 0.16469 0.17181 0.19771 0.21740 0.22043 0.22952 0.23390 0.23846 0.24365 0.24612 0.24979 0.24986 0.24996 0.25050 0.25169 0.26376 0.29134 0.31079 0.31438 0.31920 0.32648 0.32929 0.33595 0.34116 0.34161 0.34241 0.34334 0.34394 0.34453 0.34531 0.34542 0.34770 0.35008 0.35684 0.36283 0.38731 0.40824 0.42551 0.42738 0.43737 0.44345 0.46403 0.46518 0.46590 0.47285 0.49669 0.50413 0.52087 0.55421 0.73952 0.94025 RFO step: Lambda=-1.93747089D-07. 1 2 3 0.00245076 0.00000304 0.00000000 0.00000147 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.41702 3.41306 3.41453 3.30566 3.24019 3.24331 2.98580 2.65274 2.77594 2.82356 2.61914 2.83775 2.35914 2.67217 2.67031 2.89236 2.09035 2.08190 2.65624 2.66092 2.06893 2.66826 2.66529 2.06483 2.87959 2.08766 2.08744 2.07783 2.08095 2.08608 2.08458 2.08459 2.08841 1.68716 1.69435 2.07261 1.93569 1.97528 2.05105 2.14957 2.11621 2.07600 2.03360 2.06046 2.13180 2.08925 1.93951 1.95215 1.83605 1.92234 1.91503 1.89632 2.09222 2.08498 2.10598 2.08812 2.09306 2.10201 2.06610 2.11554 2.10151 2.08595 2.10094 2.09628 2.17719 1.89405 2.21194 2.12212 2.06561 2.09546 1.86367 1.88441 1.88289 1.96802 1.96868 1.89247 1.81651 1.89845 1.92775 1.93958 1.92858 1.94846 1.93794 1.93798 1.91262 1.89342 1.89040 1.89021 -3.12416 -1.16729 1.04596 0.95344 -0.79578 3.13910 2.96124 -1.57760 0.73283 2.42565 -0.77834 1.58457 -0.57179 -2.62732 -2.84949 1.36478 -0.77934 -0.01410 3.12355 -3.13260 -1.01193 1.02998 -0.06100 3.08286 3.14141 0.00209 -3.09117 0.04835 -0.01298 3.12655 2.92872 -0.21692 -1.18117 1.95638 0.90558 -2.24006 -3.13200 0.00230 0.00733 -3.14156 -3.13566 0.01451 0.00801 -3.12501 0.00352 -3.13785 3.13629 -0.00508 3.13595 -0.00586 0.00164 -3.14017 1.05586 -1.05230 -3.13971 -1.01096 -3.11912 1.07666 3.12118 1.01303 -1.07438 -0.00001 -0.00002 -0.00004 0.00000 0.00011 -0.00004 -0.00008 0.00001 0.00008 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00005 -0.00004 -0.00001 -0.00014 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00005 0.00003 0.00006 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00001 0.00003 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 0.00002 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 0.00011 0.00002 0.00003 -0.00018 0.00012 -0.00009 0.00001 -0.00010 0.00016 -0.00027 -0.00008 0.00020 -0.00002 0.00000 -0.00001 -0.00004 0.00008 -0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00005 0.00001 0.00000 0.00000 -0.00022 -0.00015 -0.00003 0.00009 0.00014 0.00008 0.00003 -0.00047 0.00017 -0.00001 0.00011 -0.00011 -0.00001 0.00001 -0.00001 0.00012 -0.00002 0.00006 -0.00016 -0.00003 -0.00001 0.00004 -0.00001 -0.00009 0.00010 -0.00005 0.00003 0.00001 -0.00004 0.00004 0.00001 0.00005 -0.00018 0.00012 -0.00003 0.00002 0.00001 -0.00005 -0.00007 -0.00008 0.00003 0.00009 0.00005 0.00017 0.00002 0.00013 0.00013 -0.00018 -0.00023 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00015 -0.00013 -0.00016 0.00134 0.00158 0.00124 -0.00115 -0.00143 -0.00104 -0.00121 -0.00138 0.00028 0.00030 0.00043 0.00190 0.00165 0.00185 -0.00069 -0.00132 0.00005 0.00002 0.00001 -0.00031 -0.00032 -0.00014 -0.00015 0.00030 0.00037 0.00013 0.00020 -0.00183 -0.00247 -0.00185 -0.00250 -0.00203 -0.00267 0.00007 0.00007 0.00008 0.00008 -0.00013 -0.00004 -0.00020 -0.00011 -0.00002 0.00007 -0.00011 -0.00003 0.00009 0.00001 0.00009 0.00001 0.00003 0.00003 0.00005 0.00012 0.00013 0.00014 -0.00005 -0.00004 -0.00003 -0.00002 -0.00004 -0.00009 0.00003 0.00018 -0.00004 -0.00005 0.00003 0.00010 -0.00005 0.00007 0.00006 -0.00002 0.00001 0.00001 -0.00007 -0.00004 0.00006 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00026 0.00003 -0.00021 0.00019 -0.00024 -0.00006 -0.00039 0.00005 0.00002 0.00008 -0.00006 -0.00001 -0.00003 -0.00012 0.00003 -0.00013 0.00020 0.00007 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00012 -0.00011 -0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00007 -0.00004 0.00003 0.00008 -0.00007 0.00002 0.00008 0.00000 -0.00009 -0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00033 0.00016 0.00008 0.00133 0.00108 0.00145 -0.00159 -0.00152 -0.00169 -0.00109 -0.00089 -0.00023 0.00005 0.00002 0.00215 0.00204 0.00220 0.00031 0.00058 -0.00016 -0.00010 -0.00010 0.00018 0.00022 -0.00002 0.00003 -0.00020 -0.00014 0.00001 0.00006 0.00080 0.00108 0.00053 0.00081 0.00066 0.00094 -0.00003 0.00000 -0.00007 -0.00005 0.00020 0.00001 0.00014 -0.00005 -0.00005 -0.00025 0.00015 -0.00005 -0.00011 0.00008 -0.00013 0.00006 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00006 -0.00006 -0.00007 0.00008 -0.00002 -0.00006 -0.00015 0.00030 -0.00014 -0.00004 -0.00007 0.00027 -0.00032 -0.00001 0.00025 -0.00004 0.00001 0.00000 -0.00011 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00001 0.00000 0.00006 -0.00001 0.00000 0.00000 -0.00022 0.00011 0.00000 -0.00012 0.00034 -0.00015 -0.00003 -0.00085 0.00023 0.00001 0.00019 -0.00017 -0.00002 -0.00002 -0.00014 0.00016 -0.00015 0.00026 -0.00010 -0.00002 -0.00001 0.00003 0.00001 -0.00010 0.00009 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00005 0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00010 -0.00012 0.00010 0.00006 0.00009 0.00025 -0.00005 0.00014 0.00021 -0.00018 -0.00033 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00018 0.00003 -0.00008 0.00267 0.00266 0.00269 -0.00273 -0.00295 -0.00273 -0.00231 -0.00227 0.00005 0.00036 0.00045 0.00405 0.00370 0.00404 -0.00038 -0.00074 -0.00011 -0.00007 -0.00009 -0.00013 -0.00010 -0.00016 -0.00013 0.00010 0.00022 0.00014 0.00027 -0.00103 -0.00139 -0.00132 -0.00168 -0.00137 -0.00173 0.00004 0.00006 0.00001 0.00003 0.00007 -0.00004 -0.00006 -0.00016 -0.00007 -0.00018 0.00003 -0.00008 -0.00002 0.00009 -0.00004 0.00007 0.00004 0.00004 0.00004 0.00014 0.00014 0.00014 -0.00010 -0.00010 -0.00010 3.41710 3.41304 3.41447 3.30550 3.24050 3.24317 2.98576 2.65267 2.77620 2.82324 2.61913 2.83801 2.35911 2.67218 2.67031 2.89225 2.09038 2.08190 2.65621 2.66092 2.06892 2.66828 2.66530 2.06483 2.87957 2.08767 2.08741 2.07784 2.08095 2.08614 2.08457 2.08459 2.08841 1.68694 1.69446 2.07261 1.93557 1.97562 2.05090 2.14953 2.11535 2.07622 2.03361 2.06065 2.13163 2.08923 1.93950 1.95202 1.83621 1.92219 1.91529 1.89623 2.09220 2.08497 2.10601 2.08813 2.09296 2.10210 2.06609 2.11556 2.10150 2.08593 2.10097 2.09626 2.17723 1.89400 2.21194 2.12208 2.06565 2.09546 1.86362 1.88431 1.88277 1.96812 1.96873 1.89256 1.81677 1.89839 1.92790 1.93979 1.92840 1.94814 1.93793 1.93798 1.91263 1.89342 1.89039 1.89020 -3.12398 -1.16725 1.04588 0.95611 -0.79311 -3.14140 2.95851 -1.58055 0.73010 2.42334 -0.78062 1.58462 -0.57143 -2.62688 -2.84544 1.36848 -0.77530 -0.01448 3.12281 -3.13271 -1.01200 1.02989 -0.06113 3.08276 3.14126 0.00197 -3.09108 0.04858 -0.01284 3.12681 2.92769 -0.21831 -1.18249 1.95469 0.90421 -2.24179 -3.13195 0.00236 0.00735 -3.14152 -3.13560 0.01447 0.00795 -3.12517 0.00345 -3.13804 3.13632 -0.00516 3.13594 -0.00576 0.00160 -3.14010 1.05590 -1.05226 -3.13967 -1.01082 -3.11898 1.07680 3.12108 1.01292 -1.07448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000022 0.009958 0.002453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.088159e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 4 5 6 7 8 8 10 11 11 12 12 12 13 14 14 15 16 16 19 19 19 20 20 20 21 21 21 13 15 18 5 6 7 9 11 12 20 17 19 17 13 14 17 22 23 16 15 24 18 18 25 21 26 27 28 29 30 31 32 33 1.8082 1.8061 1.8069 1.7493 1.7146 1.7163 1.58 1.4038 1.469 1.4942 1.386 1.5017 1.2484 1.4141 1.4131 1.5306 1.1062 1.1017 1.4056 1.4081 1.0948 1.412 1.4104 1.0927 1.5238 1.1047 1.1046 1.0995 1.1012 1.1039 1.1031 1.1031 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 6 6 7 4 4 4 17 5 5 13 6 6 6 17 17 22 1 1 11 11 11 15 2 2 14 13 13 18 8 8 10 3 3 15 8 8 8 21 21 26 7 7 7 28 28 29 19 19 19 31 31 32 4 4 4 4 4 4 5 6 7 8 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 7 9 7 9 9 11 12 20 19 13 14 14 17 22 23 22 23 23 11 16 16 15 24 24 14 18 18 18 25 25 10 12 12 15 16 16 21 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 96.6672 97.0792 118.7517 110.9069 113.1753 117.5167 123.1612 121.2497 118.9459 116.5166 118.0557 122.1432 119.7051 111.1258 111.85 105.1978 110.142 109.7229 108.6514 119.8753 119.4605 120.664 119.6404 119.9234 120.4361 118.3787 121.2117 120.4078 119.5161 120.3748 120.1078 124.7437 108.5212 126.7346 121.5887 118.3505 120.0608 106.7802 107.9689 107.8817 112.7592 112.7968 108.4307 104.0785 108.7729 110.452 111.1298 110.4995 111.6386 111.0359 111.0378 109.585 108.4848 108.3117 108.301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 6 7 9 5 7 9 5 6 9 4 4 4 4 4 4 4 4 19 19 17 17 17 5 5 14 14 5 5 13 13 6 6 22 22 23 23 1 1 11 11 11 11 24 24 2 2 14 14 13 13 25 25 8 8 8 26 26 26 27 27 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 5 5 5 6 6 6 7 7 7 11 11 12 12 12 20 20 20 17 17 19 19 19 13 13 13 13 14 14 14 14 17 17 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 11 11 11 12 12 12 20 20 20 13 14 17 22 23 28 29 30 10 12 21 26 27 1 16 1 16 15 24 15 24 8 10 8 10 8 10 18 25 18 25 2 18 2 18 3 16 3 16 3 15 3 15 31 32 33 31 32 33 31 32 -179.0011 -66.8806 59.9293 54.6283 -45.5946 -180.1431 169.6668 -90.3895 41.9883 138.9794 -44.5958 90.789 -32.7611 -150.5346 -163.2638 78.1964 -44.653 -0.8079 178.9662 -179.4848 -57.9795 59.0133 -3.4952 176.635 179.9898 0.12 -177.1112 2.7703 -0.7437 179.1378 167.8031 -12.4286 -67.6762 112.0921 51.8856 -128.346 -179.4501 0.1317 0.4202 -179.9979 -179.6601 0.8312 0.459 -179.0497 0.2015 -179.7857 179.696 -0.2912 179.677 -0.3355 0.094 -179.9185 60.4961 -60.2924 -179.8921 -57.924 -178.7124 61.6879 178.8307 58.0422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.4468609999999 AuxInfo=1/0/N:21,20,19,16,14,12,18,15,13,11,17,3,2,1,10,9,7,8,6,5,4/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,21.4/rA:33ClClClP4OOOOO1O1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s4;;s5;s6;s1s11;s11;s2s14;s13;s8s10s12;s3s15s16;s8;s7;s19;s12;s12;s14;s16;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243204 0.000000 5.358550 3.236827 0.000000 4.606636 5.337195 6.929184 0.000000 3.006415 5.049412 5.881273 1.615414 0.000000 5.069535 6.949891 8.342352 1.621821 2.541086 0.000000 5.300234 5.129568 6.975264 1.620929 2.552526 2.555856 0.000000 6.307761 9.908859 10.711085 4.967683 5.172431 3.567640 5.194442 0.000000 5.476518 5.105964 7.070626 1.502799 2.630744 2.614807 2.639354 6.177623 0.000000 6.765536 9.635560 10.855035 4.305880 4.976253 2.686486 4.984439 2.308371 5.045545 0.000000 2.720278 3.983349 4.512610 2.649475 1.368691 3.871096 3.190047 6.405511 3.286615 6.343801 0.000000 4.940620 7.656590 8.728878 2.634559 3.011734 1.417373 3.021067 2.338789 3.921816 2.424221 4.302716 0.000000 1.725214 4.517994 3.987066 3.925692 2.403658 4.911391 4.447759 6.935130 4.592354 7.137588 1.392134 5.103032 0.000000 4.012673 2.680678 4.026727 2.962832 2.373581 4.494320 3.149683 7.365773 3.174103 7.139698 1.392228 5.129560 2.415853 0.000000 4.514749 1.729086 2.739219 4.356283 3.650801 5.884712 4.394792 8.641249 4.436197 8.517237 2.411478 6.459707 2.789691 1.394922 0.000000 2.693945 4.026971 2.680561 5.060665 3.670446 6.209111 5.401555 8.277236 5.540330 8.515486 2.411443 6.438678 1.394940 2.789706 2.415951 0.000000 6.005003 9.114563 10.164904 3.921701 4.376015 2.378211 4.389632 1.365511 4.978825 1.223524 5.705695 1.505985 6.420454 6.576104 7.919736 7.790989 0.000000 3.995121 2.739458 1.728912 5.233766 4.152947 6.618603 5.379733 9.044303 5.476211 9.127496 2.784474 7.021333 2.416015 2.415911 1.394742 1.394919 8.452718 0.000000 7.508209 11.305666 12.096366 6.249349 6.511837 4.741092 6.534996 1.431154 7.343765 2.718440 7.770729 3.671874 8.263228 8.749300 10.038374 9.617672 2.365279 10.427978 0.000000 6.691503 5.937537 8.149086 2.611759 3.888050 3.098312 1.416958 5.479886 3.214362 5.082732 4.574363 3.579087 5.858298 4.356967 5.522340 6.770045 4.654177 6.627241 6.683278 0.000000 8.040470 12.148515 12.709263 7.354610 7.436740 5.961596 7.464824 2.398220 8.574158 4.207838 8.591116 4.720257 8.929399 9.619078 10.832071 10.224532 3.661410 11.105867 1.513907 7.654221 0.000000 5.411914 7.553955 8.771536 2.894391 3.402169 2.062978 2.650895 2.602223 4.254027 3.105101 4.540542 1.092815 5.398116 5.194507 6.477531 6.641945 2.129754 7.108016 3.954478 3.012829 4.816756 0.000000 3.976429 7.504907 8.175438 2.889324 2.636372 2.056737 3.404325 2.589825 4.247062 3.112100 3.833510 1.093620 4.380566 4.885366 6.132481 5.738457 2.129450 6.491402 3.944699 4.277788 4.801305 1.799541 0.000000 4.893343 2.768715 4.868983 2.575841 2.640918 4.193928 2.603135 7.310693 2.533970 6.880077 2.173677 4.999750 3.411652 1.083995 2.129944 3.873176 6.414681 3.383673 8.671526 3.590795 9.630177 4.985634 4.990873 0.000000 2.831344 4.895878 2.809629 6.032068 4.554113 7.065120 6.395348 8.846822 6.553696 9.225390 3.397391 7.180841 2.154827 3.877888 3.402837 1.088184 8.467746 2.157039 10.144326 7.779402 10.649478 7.416239 6.376988 4.961330 0.000000 8.316911 11.625924 12.675771 6.476457 6.986705 4.930781 6.673627 2.072222 7.466938 2.692766 8.285876 4.019061 8.919960 9.145442 10.473898 10.277611 2.644648 10.986195 1.095780 6.591713 2.147890 4.178370 4.541021 8.941394 10.880846 0.000000 7.470025 11.588795 12.271307 6.467326 6.645772 4.921225 7.001362 2.072221 7.452312 2.692774 7.919604 4.018809 8.346180 8.969792 10.261237 9.720825 2.644699 10.597673 1.095721 7.248946 2.147831 4.549288 4.173907 8.938071 10.205606 1.788562 0.000000 7.185623 6.080604 8.296727 3.535288 4.589087 4.036502 2.047994 5.948192 4.207541 5.870209 5.104375 4.254856 6.305360 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4.115319 2.487340 4.379231 0.000000 1.808208 4.616094 4.084375 3.951436 2.416055 4.910221 3.989751 6.521633 4.895078 6.385658 1.414051 4.953248 0.000000 4.111412 2.768091 4.124827 3.281446 2.465372 4.729922 3.774311 7.470215 3.386065 6.643195 1.413069 5.460763 2.444712 0.000000 4.618400 1.806113 2.816269 4.648381 3.738274 6.114930 4.892303 8.657350 4.691787 7.889067 2.438765 6.755472 2.810212 1.408099 0.000000 2.783068 4.120295 2.770278 5.149527 3.711812 6.258739 5.070917 7.857762 5.879618 7.679919 2.450038 6.355506 1.405619 2.831207 2.445013 0.000000 5.216010 9.132735 9.804289 3.565593 4.182483 2.474103 3.455520 1.385990 4.864746 1.248405 5.408814 1.530570 5.897901 6.461373 7.715182 7.254835 0.000000 4.097390 2.810475 1.806889 5.430866 4.223566 6.768270 5.449386 8.830456 5.793182 8.349002 2.821689 7.138248 2.432787 2.447264 1.411982 1.410411 8.062891 0.000000 6.598830 11.303294 11.577731 5.951557 6.406599 4.918272 5.458230 1.501675 7.264664 2.786140 7.498507 3.778400 7.682983 8.654482 9.798848 8.957745 2.456506 9.937748 0.000000 5.782485 6.823276 8.097840 2.767744 4.029648 3.689726 1.494162 5.179383 3.315822 3.213403 4.552180 4.251029 5.376179 4.872685 5.894735 6.328176 3.967977 6.551925 5.684954 0.000000 7.105027 12.383261 12.366538 7.191282 7.393219 6.082146 6.754261 2.428640 8.572873 4.270226 8.441369 4.774351 8.438139 9.696349 10.786053 9.675003 3.720307 10.780316 1.523815 7.112421 0.000000 3.316788 7.743006 8.111419 2.888839 2.547342 2.142653 3.215978 2.701762 4.386043 3.150689 3.733223 1.106163 4.061121 4.978741 6.166254 5.456187 2.175373 6.367815 4.109231 4.421944 4.937277 0.000000 4.959626 8.892294 9.614382 3.605675 3.729672 2.054286 4.363117 2.570618 4.765984 3.222012 5.084977 1.101696 5.626746 6.160271 7.461085 7.028113 2.166676 7.837119 4.018798 5.289589 4.788283 1.793546 0.000000 4.972641 2.893990 4.994005 2.997127 2.717158 4.489605 3.762535 7.603010 2.614691 6.536486 2.176904 5.478025 3.437262 1.094831 2.177913 3.925978 6.469029 3.441092 8.784101 4.670909 9.924189 5.209432 6.146031 0.000000 2.916682 4.985037 2.889442 6.074048 4.587371 7.068042 5.868695 8.267422 6.912430 8.308028 3.440923 6.984108 2.173226 3.923869 3.435660 1.092662 7.819400 2.174694 9.307040 7.116283 9.887732 5.999669 7.623447 5.018632 0.000000 6.418958 10.976818 11.167911 5.867470 6.347361 5.128758 5.066923 2.121100 7.197345 2.728235 7.306739 4.096772 7.436438 8.424515 9.492272 8.634421 2.705217 9.589993 1.104742 5.167682 2.201127 4.284922 4.589590 8.598828 8.958430 0.000000 7.448885 11.731941 12.269574 6.171610 6.876477 5.042190 5.774037 2.119882 7.322969 2.731428 8.047243 4.110723 8.391018 9.110522 10.321286 9.697114 2.711197 10.588322 1.104627 5.795328 2.201501 4.683431 4.274053 9.113979 10.129757 1.792285 0.000000 5.866549 6.946027 7.928027 3.630547 4.595596 4.622211 2.059317 5.636062 4.239730 3.838074 4.878388 4.985391 5.484658 5.193095 6.016899 6.283177 4.582439 6.518762 5.978713 1.099542 7.342161 4.987453 6.065607 5.150968 6.972151 5.284105 6.187331 0.000000 6.244239 7.839268 9.091192 3.143271 4.527541 3.543310 2.122297 4.554907 3.774220 2.375685 5.288628 3.961771 6.091206 5.750207 6.860103 7.157894 3.360051 7.495323 4.908603 1.101189 6.394055 4.344475 4.934234 5.514993 7.909203 4.440904 4.877313 1.815091 0.000000 6.442486 6.434957 8.128379 2.909017 4.331217 4.024966 2.145651 6.070316 2.884672 4.002599 4.760797 4.888329 5.766890 4.773495 5.773612 6.628868 4.776070 6.627947 6.631300 1.103907 8.087903 5.136031 5.858265 4.357241 7.510534 6.180084 6.642217 1.810454 1.824211 0.000000 6.469155 12.095641 11.806266 7.226614 7.183008 6.246203 6.732145 2.684624 8.701184 4.687438 8.114799 4.851297 7.937051 9.430612 10.430467 9.106952 3.996705 10.289837 2.178445 7.250926 1.103110 4.763654 4.918005 9.775652 9.216308 2.548142 3.115394 7.392767 6.671268 8.273265 0.000000 7.490194 12.783648 12.851601 7.475013 7.653375 6.174851 7.278574 2.682949 8.804984 4.689434 8.786091 4.862298 8.836017 10.046943 11.188821 10.118353 4.000400 11.224473 2.178473 7.710572 1.103116 5.123781 4.624191 10.230745 10.356543 3.115185 2.549396 8.062772 6.969424 8.623815 1.790345 0.000000 8.028139 13.250546 13.207002 8.066869 8.357869 7.013860 7.494955 3.400549 9.416326 4.918729 9.374061 5.769121 9.354892 10.605073 11.673244 10.555329 4.583268 11.654689 2.161556 7.690664 1.105136 5.958014 5.829568 10.826080 10.739356 2.550646 2.550302 7.833989 6.916074 8.675995 1.790033 1.789917 0.000000 0.4006126 0.0991383 0.0858552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 13861 NPrTT= 67634 LenC2= 10757 LenP2D= 31810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.32D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 241 241 241 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2597.06261330170 -2596.79284790149 0.269765400206 -2597.34276311999 -0.549915218495 -2597.52738892764 -0.184625807648 -2597.64678441957 -0.119395491936 -2597.65296107570 -0.006176656125 -2597.65568221095 -0.002721135257 -2597.65618902248 -0.000506811530 -2597.65623976039 -0.000050737908 -2597.65624353383 -0.000003773443 -2597.65623238576 0.000011148069 -2597.65623131426 0.000001071501 -2597.65623271904 -0.000001404776 -2597.65623293655 -0.000000217511 -2597.65623297389 -0.000000037337 -2597.65623297713 -0.000000003238 -2597.65623297751 -0.000000000380 -2597.65623297756 -0.000000000054 -2597.65623297750 0.000000000063 -2597.65623298 19 2.590967288727e+03 -1.076011176014e+04 3.262527880631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284340. IVT= 234076 IEndB= 234076 NGot= 939524096 MDV= 308756705 LenX= 308756705 LenY= 308685508 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34168606e+00 -7.07893526e-01 -1.98678504e+00 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 17 17 17 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025722673 -0.028549120 0.007491516 -0.023469952 0.027592201 -0.007151554 -0.036950473 -0.006130401 -0.006937062 0.011161789 0.010274064 0.012775672 0.008506569 -0.056123692 -0.003742308 0.030221876 0.003751227 0.023758870 -0.018873722 -0.019714612 -0.047679886 -0.018471630 -0.007025013 -0.016062006 -0.027827483 0.050922340 0.052372596 0.018207691 0.014138462 0.023756657 -0.011671936 0.009649004 -0.003183831 0.008969578 -0.014803586 -0.009911285 -0.013259150 0.009150856 -0.003140335 -0.012833533 0.002159837 -0.003222758 0.015364295 -0.010121317 0.003887413 0.000605752 -0.004232011 0.000570849 -0.019391461 0.001421348 -0.005077671 0.015657222 -0.002368174 0.003458886 0.032048378 -0.008089225 0.002339587 0.008966791 0.027618760 -0.011573875 -0.006693854 -0.002930366 -0.006217130 -0.000337987 -0.002729316 -0.011174121 -0.002074045 -0.008580489 -0.005418988 0.002558610 0.004576410 0.001053971 -0.001035238 -0.002905854 0.000070177 0.002215164 0.006642090 0.003823859 0.000645437 0.001784361 0.007641665 -0.002379146 -0.002087578 -0.004636286 0.009238028 0.002737396 0.001578379 -0.000658789 0.008097407 0.003445587 0.001277393 0.002477957 -0.005971828 -0.001404182 -0.006296399 0.001185961 0.005965336 -0.000306564 0.001889278 0.056123692 0.016007565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2597.71351382612 -2597.71375519413 -0.000241368010 -2597.71375395273 0.000001241404 -2597.71379936156 -0.000045408827 -2597.71379401593 0.000005345627 -2597.71380031363 -0.000006297696 -2597.71380022543 0.000000088197 -2597.71380036693 -0.000000141505 -2597.71380036819 -0.000000001255 -2597.71380036862 -0.000000000429 -2597.71380036869 -0.000000000067 -2597.71380036862 0.000000000064 -2597.71380037 12 2.588817402986e+03 -1.071096543909e+04 3.239969949036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284340. IVT= 234076 IEndB= 234076 NGot= 939524096 MDV= 308756705 LenX= 308756705 LenY= 308685508 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726727 -100.723982 -100.722406 -76.545795 -18.832516 -18.827567 -18.824267 -18.818223 -18.785716 -18.776122 -10.052205 -10.011928 -9.997452 -9.996582 -9.994894 -9.993194 -9.975235 -9.958804 -9.953407 -9.947732 -9.909902 -9.205496 -9.202863 -9.201290 -7.031668 -7.029122 -7.027560 -7.017384 -7.016911 -7.014725 -7.014161 -7.013207 -7.012520 -6.514260 -4.730943 -4.730520 -4.729846 -1.032818 -1.020036 -0.976960 -0.959593 -0.953296 -0.909896 -0.854552 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-0.02348 0.00500 -0.01194 0.02048 0.00000 0.00081 0.00084 0.00051 0.00030 0.00021 -0.00347 -0.00247 0.00046 -0.01824 -0.00007 -0.00076 0.00004 0.00037 0.01134 -0.04601 -0.07120 0.00508 -0.01045 -0.02989 -0.11976 -0.00594 0.00014 -0.00041 -0.00017 -0.00094 0.00009 0.00537 -0.00557 -0.00115 -0.00326 -0.00002 -0.00014 0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97476 1.01003 1.09249 0.92389 1.79169 1.79349 1.80209 0.22807 0.22809 0.22750 0.78354 0.80521 0.91361 0.74532 0.77802 0.94406 0.74385 1.22400 0.97489 1.00984 1.09452 0.92249 1.79219 1.79304 1.80198 0.22795 0.22809 0.22746 0.79117 0.79993 0.91278 0.74095 0.76670 0.93893 0.74384 1.22400 0.97485 1.00993 1.09404 0.92180 1.78562 1.80290 1.79872 0.22855 0.22721 0.22779 0.70653 0.92657 0.87053 0.62498 0.94344 0.88211 0.74229 1.22726 0.95476 1.02607 1.05287 0.22234 1.82905 1.82939 1.82908 0.16543 0.16516 0.16556 0.55034 0.55572 0.54986 0.29925 0.20961 0.23398 1.13234 0.85939 0.93427 0.94922 1.06625 1.11131 1.25173 0.32738 0.42970 0.48496 1.13244 0.85934 0.94293 0.94568 1.09155 1.13541 1.17430 0.37502 0.36610 0.44799 1.13247 0.85933 0.94332 0.95071 1.27137 1.09857 1.01911 0.49762 0.35786 0.36848 1.13242 0.85927 0.95270 0.89355 1.06736 1.16954 1.17685 0.25892 0.36616 0.38719 1.13275 0.85898 0.97175 1.00973 1.13063 1.04319 1.13093 0.45735 0.39634 0.44052 1.13253 0.85916 0.97581 0.86060 1.21520 1.06760 1.09463 0.42725 0.23629 0.37762 1.17441 0.81403 0.77228 0.25375 0.78379 0.91375 0.84257 -0.00130 -0.09591 -0.00712 1.17436 0.81409 0.74510 0.66844 0.86749 0.80796 0.93180 0.10323 0.09304 0.17313 1.17443 0.81395 0.74045 0.71151 0.84840 0.83513 0.87316 0.07669 0.07210 0.18037 1.17432 0.81407 0.75099 0.53415 0.87557 0.90406 0.85848 -0.03966 0.19852 0.21071 1.17444 0.81396 0.74114 0.67287 0.85107 0.83069 0.86928 0.00902 -0.00777 0.11387 1.17435 0.81407 0.75345 0.50649 0.87706 0.89710 0.85082 -0.03731 0.15518 0.19580 1.17465 0.81406 0.81424 0.20548 0.82372 0.82706 0.78705 0.06399 0.06242 0.12130 1.17443 0.81399 0.74054 0.67228 0.79961 0.90281 0.85192 0.01865 0.01822 0.10613 1.17445 0.81423 0.75231 0.60381 0.77169 0.93694 0.86175 0.07734 0.09603 0.13834 1.17439 0.81436 0.75174 0.69537 0.95852 0.71878 0.94330 0.17946 0.07457 0.18229 1.17421 0.81437 0.72623 0.68389 0.91317 0.87619 0.93395 0.18973 0.13628 0.22009 0.50141 0.21886 0.50528 0.22255 0.50036 0.18565 0.50557 0.20914 0.51277 0.25407 0.51255 0.25209 0.51119 0.24662 0.50699 0.21082 0.50957 0.24479 0.50831 0.25825 0.50833 0.25839 0.50644 0.27700 Mulliken charges: 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 Cl Cl Cl P O O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.009721 0.009241 0.006589 1.392002 -0.546537 -0.470767 -0.498823 -0.263952 -0.572171 -0.246694 0.549758 -0.378646 -0.326178 -0.281203 -0.068569 -0.187012 0.306033 -0.098576 -0.226893 -0.492785 -0.668115 0.279734 0.272167 0.313994 0.285293 0.233165 0.235365 0.242190 0.282189 0.245645 0.233443 0.233278 0.216555 0.00000 1.93920769e+00 -8.61287311e-01 -1.27087316e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9290 -2.1892 -3.2302 6.2866 -135.7281 -150.0170 -152.6741 -3.5479 -5.8482 -7.0271 10.4116 -3.8772 -6.5344 -3.5479 -5.8482 -7.0271 430.5759 -2.4177 49.7762 68.1448 -54.8575 -5.8718 81.2523 -20.6883 -10.4465 -8.7678 -11254.9322 -2172.4953 -1154.3481 -51.1521 -539.3335 193.5378 -409.4739 -304.8176 -391.1257 -2348.9460 -2107.8656 -565.9301 -50.8988 -96.8032 50.2890 0 -2597.7138004 6.908E-9 3.218E-5 7.7407905,-2.8826355,-4.858155,-2.6378133,-4.3480159,-5.2244417 C01 [X(C11H12Cl3O6P1)] 1.9392077 -0.8612873 -1.2708732 @ -0.000002710 0.000000940 0.000009598 0.000014362 -0.000016522 -0.000005126 0.000030801 0.000003534 0.000028199 -0.000138323 0.000081615 -0.000054144 0.000000341 0.000010616 0.000053726 0.000036568 -0.000010997 0.000131049 0.000071342 -0.000016438 0.000041692 -0.000031437 0.000005415 -0.000003969 0.000038693 -0.000022425 -0.000080022 -0.000009241 -0.000011574 0.000008574 -0.000015312 0.000008285 -0.000012287 0.000087239 -0.000001576 -0.000088479 0.000004970 -0.000026316 -0.000006986 0.000021519 -0.000014852 0.000003948 -0.000026697 0.000031810 0.000020345 0.000017734 0.000014543 0.000023381 -0.000014560 0.000003990 0.000004938 -0.000048887 -0.000036957 -0.000026103 0.000043786 0.000006047 -0.000023025 -0.000043994 -0.000017694 -0.000031290 0.000001108 -0.000001476 0.000001824 0.000002372 0.000007627 -0.000009328 -0.000011561 -0.000010436 0.000011866 0.000003171 0.000002867 0.000008144 -0.000002603 -0.000010904 0.000006807 -0.000012683 0.000002210 -0.000005108 -0.000002126 -0.000000410 -0.000006918 -0.000024245 0.000008109 -0.000001980 0.000002279 -0.000005036 -0.000001552 0.000006124 0.000011657 0.000007092 -0.000001359 -0.000000130 -0.000001153 0.000003850 0.000002199 0.000000615 -0.000000519 0.000002277 -0.000004327 365.4468609999999 AuxInfo=1/0/N:21,20,19,16,14,12,18,15,13,11,17,3,2,1,10,9,7,8,6,5,4/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,21.4/rA:33ClClClP4OOOOO1O1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s4;;s5;s6;s1s11;s11;s2s14;s13;s8s10s12;s3s15s16;s8;s7;s19;s12;s12;s14;s16;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000152075 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H12Cl3O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.4468609999999 0 1 AuxInfo=1/0/N:21,20,19,16,14,12,18,15,13,11,17,3,2,1,10,9,7,8,6,5,4/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,21.4/rA:33ClClClP4OOOOO1O1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s4;;s5;s6;s1s11;s11;s2s14;s13;s8s10s12;s3s15s16;s8;s7;s19;s12;s12;s14;s16;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27040.inp" -scrdir="/scratch/" chk=000152075-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 000152075 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 35 35 35 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000061 0.090471 0.029703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.250088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2284.4642294596 266 600 266 96 96 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.4468609999999 AuxInfo=1/0/N:21,20,19,16,14,12,18,15,13,11,17,3,2,1,10,9,7,8,6,5,4/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,21.4/rA:33ClClClP4OOOOO1O1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s4;;s5;s6;s1s11;s11;s2s14;s13;s8s10s12;s3s15s16;s8;s7;s19;s12;s12;s14;s16;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424254 0.000000 5.536191 3.294402 0.000000 4.484344 5.789067 7.202636 0.000000 2.994335 5.230791 6.029415 1.749278 0.000000 4.892128 7.342248 8.573146 1.714635 2.587744 0.000000 4.367646 6.098611 7.112080 1.716285 2.597231 2.825931 0.000000 5.478407 10.187376 10.523869 4.816045 5.113963 3.657363 4.628361 0.000000 5.794408 5.363239 7.462113 1.580017 2.866247 2.751141 2.819182 6.186160 0.000000 5.940438 9.164129 10.065567 3.597123 4.624740 2.842268 3.183924 2.334883 4.688170 0.000000 2.795785 4.090254 4.628251 2.777936 1.403770 3.957414 3.186787 6.281011 3.522524 5.767860 0.000000 4.395651 8.198276 8.919635 2.776888 3.041532 1.468963 3.297376 2.368825 4.115319 2.487340 4.379231 0.000000 1.808208 4.616094 4.084375 3.951436 2.416054 4.910221 3.989752 6.521633 4.895078 6.385659 1.414051 4.953248 0.000000 4.111412 2.768090 4.124827 3.281446 2.465372 4.729922 3.774311 7.470214 3.386065 6.643195 1.413069 5.460763 2.444712 0.000000 4.618400 1.806113 2.816268 4.648381 3.738274 6.114930 4.892303 8.657350 4.691787 7.889068 2.438765 6.755473 2.810212 1.408099 0.000000 2.783069 4.120296 2.770278 5.149527 3.711811 6.258739 5.070918 7.857762 5.879619 7.679920 2.450038 6.355506 1.405620 2.831208 2.445013 0.000000 5.216010 9.132735 9.804289 3.565593 4.182483 2.474103 3.455520 1.385989 4.864747 1.248406 5.408814 1.530570 5.897901 6.461373 7.715182 7.254835 0.000000 4.097390 2.810476 1.806889 5.430865 4.223566 6.768270 5.449386 8.830456 5.793181 8.349001 2.821688 7.138248 2.432786 2.447264 1.411982 1.410410 8.062890 0.000000 6.598830 11.303294 11.577731 5.951557 6.406599 4.918272 5.458230 1.501674 7.264664 2.786141 7.498507 3.778399 7.682983 8.654482 9.798848 8.957745 2.456506 9.937747 0.000000 5.782486 6.823275 8.097839 2.767744 4.029648 3.689726 1.494161 5.179382 3.315822 3.213404 4.552180 4.251029 5.376179 4.872684 5.894735 6.328177 3.967978 6.551924 5.684954 0.000000 7.105027 12.383261 12.366538 7.191283 7.393219 6.082146 6.754261 2.428641 8.572874 4.270227 8.441370 4.774351 8.438139 9.696350 10.786053 9.675003 3.720307 10.780316 1.523815 7.112422 0.000000 3.316788 7.743006 8.111419 2.888839 2.547342 2.142653 3.215978 2.701761 4.386043 3.150689 3.733224 1.106163 4.061121 4.978741 6.166254 5.456187 2.175373 6.367815 4.109231 4.421943 4.937277 0.000000 4.959625 8.892294 9.614382 3.605675 3.729672 2.054286 4.363118 2.570619 4.765984 3.222012 5.084977 1.101696 5.626746 6.160271 7.461085 7.028114 2.166676 7.837119 4.018797 5.289589 4.788283 1.793546 0.000000 4.972641 2.893989 4.994005 2.997126 2.717158 4.489606 3.762535 7.603010 2.614691 6.536486 2.176903 5.478026 3.437262 1.094831 2.177913 3.925978 6.469029 3.441092 8.784101 4.670908 9.924189 5.209432 6.146031 0.000000 2.916683 4.985037 2.889441 6.074048 4.587371 7.068043 5.868696 8.267422 6.912431 8.308029 3.440923 6.984108 2.173226 3.923869 3.435659 1.092662 7.819400 2.174693 9.307040 7.116283 9.887732 5.999669 7.623448 5.018632 0.000000 6.418958 10.976817 11.167911 5.867470 6.347361 5.128758 5.066923 2.121100 7.197345 2.728235 7.306739 4.096772 7.436438 8.424515 9.492272 8.634421 2.705217 9.589993 1.104742 5.167683 2.201128 4.284921 4.589590 8.598828 8.958430 0.000000 7.448885 11.731941 12.269574 6.171610 6.876478 5.042190 5.774038 2.119883 7.322969 2.731428 8.047244 4.110723 8.391018 9.110522 10.321286 9.697114 2.711197 10.588322 1.104627 5.795328 2.201501 4.683431 4.274053 9.113979 10.129757 1.792285 0.000000 5.866550 6.946026 7.928027 3.630548 4.595597 4.622211 2.059316 5.636062 4.239730 3.838074 4.878388 4.985391 5.484658 5.193095 6.016899 6.283177 4.582440 6.518762 5.978714 1.099542 7.342162 4.987452 6.065607 5.150967 6.972151 5.284105 6.187331 0.000000 6.244239 7.839268 9.091192 3.143271 4.527541 3.543310 2.122297 4.554907 3.774220 2.375685 5.288629 3.961772 6.091206 5.750207 6.860104 7.157895 3.360051 7.495323 4.908603 1.101189 6.394055 4.344474 4.934234 5.514992 7.909204 4.440905 4.877313 1.815091 0.000000 6.442486 6.434956 8.128379 2.909017 4.331217 4.024966 2.145651 6.070316 2.884671 4.002599 4.760797 4.888330 5.766890 4.773495 5.773612 6.628869 4.776071 6.627946 6.631300 1.103907 8.087903 5.136031 5.858265 4.357241 7.510535 6.180084 6.642217 1.810453 1.824211 0.000000 6.469156 12.095642 11.806267 7.226614 7.183009 6.246203 6.732145 2.684624 8.701185 4.687438 8.114799 4.851297 7.937052 9.430613 10.430468 9.106952 3.996706 10.289837 2.178445 7.250927 1.103111 4.763655 4.918006 9.775652 9.216309 2.548142 3.115394 7.392767 6.671269 8.273265 0.000000 7.490194 12.783648 12.851600 7.475013 7.653375 6.174851 7.278574 2.682949 8.804985 4.689434 8.786092 4.862298 8.836017 10.046943 11.188821 10.118353 4.000400 11.224473 2.178472 7.710572 1.103115 5.123781 4.624191 10.230745 10.356544 3.115185 2.549396 8.062772 6.969424 8.623815 1.790344 0.000000 8.028139 13.250545 13.207002 8.066869 8.357869 7.013860 7.494955 3.400550 9.416326 4.918729 9.374061 5.769120 9.354892 10.605073 11.673244 10.555329 4.583268 11.654688 2.161556 7.690664 1.105137 5.958014 5.829568 10.826080 10.739356 2.550646 2.550302 7.833989 6.916074 8.675995 1.790033 1.789917 0.000000 C11H12Cl3O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.4468609999999 AuxInfo=1/0/N:21,20,19,16,14,12,18,15,13,11,17,3,2,1,10,9,7,8,6,5,4/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,21.4/rA:33ClClClP4OOOOO1O1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s4;s4;s4;;s4;;s5;s6;s1s11;s11;s2s14;s13;s8s10s12;s3s15s16;s8;s7;s19;s12;s12;s14;s16;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4006125 0.0991384 0.0858552 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= 13861 NPrTT= 67634 LenC2= 10757 LenP2D= 31810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.32D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2597.13369884828 -2596.68641583656 0.447283011722 -2597.23176363389 -0.545347797330 -2597.55599412029 -0.324230486396 -2597.69228384654 -0.136289726250 -2597.70535544824 -0.013071601708 -2597.71247935086 -0.007123902620 -2597.71343363687 -0.000954286003 -2597.71362577778 -0.000192140917 -2597.71363373637 -0.000007958586 -2597.71378606444 -0.000152328066 -2597.71377925905 0.000006805387 -2597.71378728161 -0.000008022560 -2597.71378723192 0.000000049687 -2597.71378735676 -0.000000124842 -2597.71378736114 -0.000000004375 -2597.71378736146 -0.000000000321 -2597.71378736155 -0.000000000092 -2597.71378736155 0.000000000005 -2597.71378736 19 2.588817594326e+03 -1.071096551566e+04 3.239969904516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284772. IVT= 234508 IEndB= 234508 NGot= 939524096 MDV= 308756273 LenX= 308756273 LenY= 308685076 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640060408. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.00D+02 7.37D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.33D+02 1.83D+00. 99 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 9.54D-01 1.69D-01. 99 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.91D-03 4.33D-03. 84 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 6.36D-07 6.83D-05. 19 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 5.34D-11 6.50D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.29D-14 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.87D-15 Solved reduced A of dimension 502 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.652 20.088 194.579 -13.662 1.366 122.232 416.359 51.817 389.688 -42.395 6.385 214.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2690.500S Sat Sep 2 13:38:05 2017 -100.72673 -100.72398 -100.72241 -76.54578 -18.83251 -18.82758 -18.82425 -18.81824 -18.78574 -18.77610 -10.05222 -10.01192 -9.99745 -9.99658 -9.99489 -9.99319 -9.97524 -9.95880 -9.95341 -9.94773 -9.90990 -9.20550 -9.20286 -9.20129 -7.03167 -7.02912 -7.02756 -7.01739 -7.01691 -7.01472 -7.01416 -7.01321 -7.01252 -6.51425 -4.73093 -4.73051 -4.72983 -1.03283 -1.02004 -0.97696 -0.95960 -0.95330 -0.90989 -0.85455 -0.81776 -0.79496 -0.76778 -0.73462 -0.70937 -0.69439 -0.68039 -0.65811 -0.61063 -0.59817 -0.57928 -0.54871 -0.53137 -0.50471 -0.49218 -0.48333 -0.47728 -0.46368 -0.46207 -0.44140 -0.43260 -0.42904 -0.41882 -0.41591 -0.40922 -0.40430 -0.40010 -0.38397 -0.38152 -0.37430 -0.37217 -0.36603 -0.36494 -0.34498 -0.33610 -0.33234 -0.32598 -0.32437 -0.31500 -0.30901 -0.29612 -0.29351 -0.28831 -0.28072 -0.27966 -0.27749 -0.27652 -0.26920 -0.26410 -0.25180 -0.24716 -0.22767 -0.09369 -0.07550 -0.06781 -0.06513 -0.06295 -0.03261 -0.01780 -0.00158 0.00623 0.03393 0.03842 0.06183 0.07148 0.07505 0.08419 0.09857 0.10822 0.12031 0.12825 0.12922 0.13780 0.14580 0.14977 0.15432 0.16148 0.16455 0.17001 0.17218 0.17976 0.18217 0.18618 0.18730 0.21835 0.22155 0.22984 0.24321 0.24775 0.25591 0.25964 0.26657 0.27014 0.28272 0.28857 0.29657 0.30866 0.31052 0.31884 0.32405 0.33087 0.33375 0.34103 0.34962 0.35740 0.36244 0.36372 0.37305 0.37616 0.38817 0.39994 0.40734 0.41222 0.41838 0.42968 0.45673 0.47208 0.48542 0.49039 0.49652 0.49845 0.51165 0.52708 0.56523 0.57983 0.58577 0.61424 0.61845 0.63004 0.63375 0.64036 0.65689 0.66760 0.67119 0.68064 0.68905 0.69472 0.70621 0.71078 0.72278 0.73973 0.75118 0.76019 0.76609 0.78513 0.80546 0.82797 0.83628 0.84155 0.84556 0.85829 0.86803 0.89468 0.90779 0.92096 0.92665 0.93038 0.94999 0.96349 0.98406 0.98739 1.00999 1.02865 1.04034 1.04894 1.05652 1.06421 1.06698 1.09226 1.10546 1.11591 1.15365 1.16930 1.17422 1.18631 1.24106 1.27187 1.29429 1.35610 1.50564 1.55034 1.59445 1.64084 1.70311 1.75999 4.61679 4.65253 4.72555 5.83914 5.84061 5.85775 5.87614 5.87846 5.88991 5.90042 5.90623 5.94361 6.20645 8.69730 8.82873 8.89330 22.20179 22.34152 22.46784 22.46875 22.48523 22.54685 22.55641 22.60190 22.61161 22.64137 22.74373 41.41620 41.45733 41.46900 41.48189 41.51908 41.54365 166.56310 217.58704 217.73587 217.80766 1-A. Mulliken charges: 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 Cl Cl Cl P O O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.009792 0.009262 0.006549 1.392001 -0.546684 -0.470770 -0.498867 -0.263903 -0.572162 -0.246628 0.550093 -0.378477 -0.326121 -0.281270 -0.068632 -0.187123 0.305809 -0.098464 -0.226870 -0.492664 -0.668097 0.279671 0.272159 0.313893 0.285315 0.233170 0.235378 0.242163 0.282182 0.245619 0.233442 0.233272 0.216543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl P O O O O O O C C C C C C C C C C C -0.009792 0.009262 0.006549 1.392001 -0.546684 -0.470770 -0.498867 -0.263903 -0.572162 -0.246628 0.550093 0.173353 -0.326121 0.032623 -0.068632 0.098193 0.305809 -0.098464 0.241679 0.277301 0.015160 0.00000 1.90345990e+00 1.31342714e+00 8.77104233e-01 2.68652363e+02 2.00883147e+01 1.94579312e+02 -1.36616913e+01 1.36607819e+00 1.22231947e+02 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