Gaussian 09 GINC-KIMIK2031 CBGUSER 000237516 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.50316099999992 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:20ClP4OO1NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;s8;s9;s1s10s11;s5;s8;s9;s10;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23808.inp" -scrdir="/scratch/" chk=000237516.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000237516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 31 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 3 1 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 20 7 13 18 19 8 9 10 14 11 15 12 16 12 17 1.7251 1.6694 1.4754 1.7428 1.7413 0.9869 1.4247 1.0369 1.028 1.0289 1.4143 1.4113 1.3939 1.0875 1.3929 1.0982 1.3962 1.0905 1.3981 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 2 2 18 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 2 2 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 20 7 13 13 18 19 19 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 116.4689 99.4882 97.7903 116.7574 117.4632 105.8497 117.5159 123.1242 117.9943 114.1586 117.0195 116.2594 108.3927 117.5786 122.4413 119.9081 120.1075 120.4937 119.3987 119.7352 121.4795 118.7849 119.0739 120.4178 120.5082 119.5195 120.1078 120.3726 119.1584 119.1869 121.6547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 13 13 5 5 9 9 5 5 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 7 13 7 13 7 13 18 19 18 19 18 19 8 9 8 9 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 1 11 1 11 1 10 1 10 49.3237 -77.0554 175.3459 148.9121 -56.892 22.73 176.9259 -110.1171 44.0789 15.186 -115.0944 140.5035 10.2231 -87.0417 142.6779 156.621 -26.4718 1.535 178.4422 176.6086 -3.2561 -0.3804 179.7549 -176.698 3.56 0.1394 -179.6026 0.3352 -179.8059 -179.7987 0.0603 0.1394 -179.9273 179.8884 -0.1783 179.8951 -0.0537 0.0363 -179.9125 179.8655 -0.1857 -0.0676 179.8812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 120 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4162 LenP2D= 13754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.12D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00419 0.00493 0.01042 0.01337 0.01844 0.01881 0.01971 0.02038 0.02106 0.02122 0.02133 0.02142 0.02154 0.02164 0.08228 0.10472 0.11255 0.14283 0.14729 0.15741 0.15892 0.15997 0.16003 0.16031 0.16123 0.16213 0.21948 0.22499 0.23103 0.23488 0.24897 0.25033 0.28803 0.31440 0.32729 0.33658 0.34660 0.34803 0.35222 0.35856 0.38964 0.41116 0.41907 0.42246 0.42962 0.43259 0.44271 0.46092 0.46439 0.48236 0.49477 0.50560 0.69911 RFO step: Lambda=-5.99882123D-08. 1 2 3 0.00135148 0.00000127 0.00000000 0.00000092 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.45200 3.30007 3.01574 3.28530 3.23425 1.87317 2.69239 1.93458 1.92544 1.92467 2.68576 2.68594 2.66556 2.07267 2.66642 2.06778 2.65952 2.06702 2.65975 2.06718 1.95444 1.92782 1.66461 1.97852 2.16172 1.74452 1.95581 2.25130 1.98669 2.02715 2.07376 2.10152 2.05046 2.06102 2.13716 2.08485 2.10592 2.09655 2.08071 2.09197 2.09216 2.09900 2.07586 2.10180 2.10549 2.08937 2.09343 2.10035 2.08101 2.08386 2.11831 0.35269 -1.87032 2.61985 1.77091 -1.15731 -0.43874 2.91622 -2.77372 0.58124 -0.47187 3.03619 1.64092 -1.13420 -2.42481 1.08325 -2.84805 0.31194 0.07604 -3.04716 -3.11707 0.02646 0.00670 -3.13296 3.12685 -0.00379 0.00389 -3.12675 -0.01255 3.13788 3.12713 -0.00562 -0.00842 -3.14084 3.12217 -0.01025 -3.13600 0.00799 -0.00327 3.14073 -3.13672 0.00247 -0.00433 3.13485 -0.00002 -0.00002 -0.00009 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 -0.00012 0.00026 -0.00015 0.00005 -0.00011 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00019 0.00008 0.00016 0.00014 0.00003 -0.00020 -0.00036 -0.00009 0.00006 -0.00010 0.00017 0.00002 0.00003 -0.00007 0.00013 -0.00006 0.00003 0.00001 -0.00004 0.00001 0.00005 -0.00006 0.00005 -0.00003 -0.00002 0.00007 -0.00005 -0.00002 0.00005 0.00005 -0.00010 -0.00159 -0.00169 -0.00154 -0.00048 0.00027 -0.00040 0.00035 -0.00037 0.00038 -0.00066 -0.00136 -0.00076 -0.00146 -0.00074 -0.00145 -0.00112 -0.00089 -0.00186 -0.00164 0.00002 -0.00004 -0.00020 -0.00026 -0.00006 0.00015 0.00017 0.00037 0.00007 0.00005 0.00012 0.00011 -0.00001 -0.00003 -0.00021 -0.00023 0.00003 0.00010 0.00005 0.00012 -0.00006 -0.00013 -0.00004 -0.00011 -0.00002 -0.00006 -0.00004 -0.00004 0.00007 -0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00009 -0.00011 -0.00006 0.00001 0.00000 0.00003 0.00015 0.00010 -0.00004 0.00000 -0.00001 -0.00004 0.00009 -0.00003 0.00007 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00003 -0.00005 -0.00077 -0.00077 -0.00076 0.00123 0.00086 0.00119 0.00082 0.00115 0.00078 -0.00015 -0.00030 -0.00008 -0.00022 -0.00003 -0.00017 -0.00069 -0.00129 -0.00032 -0.00092 -0.00044 -0.00039 0.00014 0.00019 0.00027 0.00032 -0.00033 -0.00028 0.00015 -0.00002 0.00010 -0.00008 0.00023 0.00014 0.00018 0.00009 -0.00010 -0.00025 0.00007 -0.00008 -0.00009 0.00006 0.00000 0.00016 -0.00014 0.00021 -0.00019 0.00001 -0.00004 0.00002 -0.00006 -0.00003 -0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00005 0.00002 0.00001 0.00002 -0.00010 -0.00003 0.00010 0.00015 0.00003 -0.00018 -0.00021 0.00001 0.00002 -0.00010 0.00016 -0.00002 0.00012 -0.00010 0.00020 -0.00009 0.00005 0.00000 -0.00006 0.00001 0.00008 -0.00010 0.00007 -0.00005 -0.00001 0.00011 -0.00010 -0.00001 0.00007 0.00008 -0.00015 -0.00236 -0.00245 -0.00230 0.00074 0.00113 0.00078 0.00116 0.00078 0.00116 -0.00081 -0.00166 -0.00084 -0.00168 -0.00077 -0.00162 -0.00181 -0.00218 -0.00218 -0.00256 -0.00042 -0.00043 -0.00006 -0.00006 0.00021 0.00047 -0.00016 0.00009 0.00022 0.00003 0.00022 0.00003 0.00022 0.00011 -0.00003 -0.00014 -0.00007 -0.00015 0.00012 0.00003 -0.00015 -0.00007 -0.00004 0.00004 3.45186 3.30027 3.01556 3.28531 3.23421 1.87320 2.69233 1.93455 1.92543 1.92467 2.68580 2.68594 2.66553 2.07269 2.66642 2.06777 2.65957 2.06704 2.65976 2.06720 1.95434 1.92779 1.66471 1.97866 2.16175 1.74434 1.95560 2.25132 1.98671 2.02705 2.07393 2.10150 2.05058 2.06092 2.13736 2.08477 2.10598 2.09655 2.08066 2.09199 2.09224 2.09891 2.07593 2.10175 2.10548 2.08948 2.09333 2.10034 2.08108 2.08394 2.11816 0.35033 -1.87277 2.61755 1.77165 -1.15618 -0.43796 2.91739 -2.77295 0.58240 -0.47269 3.03453 1.64009 -1.13588 -2.42559 1.08163 -2.84986 0.30976 0.07386 -3.04971 -3.11749 0.02603 0.00664 -3.13302 3.12706 -0.00332 0.00373 -3.12666 -0.01233 3.13791 3.12735 -0.00559 -0.00820 -3.14073 3.12215 -0.01039 -3.13607 0.00784 -0.00315 3.14077 -3.13687 0.00240 -0.00437 3.13490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.004822 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.576271e-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 1 2 2 2 2 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 3 4 5 6 20 7 13 18 19 8 9 10 14 11 15 12 16 12 17 1.8267 1.7463 1.5959 1.7385 1.7115 0.9912 1.4247 1.0237 1.0189 1.0185 1.4212 1.4213 1.4106 1.0968 1.411 1.0942 1.4074 1.0938 1.4075 1.0939 -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 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 3 3 3 4 4 5 2 2 2 7 2 2 18 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 2 2 2 2 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 20 7 13 13 18 19 19 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 111.9811 110.4561 95.3752 113.3606 123.8575 99.9535 112.0597 128.9902 113.8287 116.1473 118.818 120.408 117.4825 118.088 122.4504 119.4534 120.6605 120.1233 119.2161 119.8613 119.8718 120.2639 118.9379 120.4244 120.6357 119.7121 119.9445 120.3413 119.233 119.3964 121.3705 -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 4 5 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 13 13 5 5 9 9 5 5 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 20 20 20 7 13 7 13 7 13 18 19 18 19 18 19 8 9 8 9 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 1 11 1 11 1 10 1 20.2074 -107.1614 150.1064 101.4657 -66.3089 -25.1381 167.0873 -158.9227 33.3027 -27.0364 173.9608 94.0179 -64.9849 -138.9316 62.0656 -163.1812 17.8726 4.3569 -174.5893 -178.5947 1.5158 0.384 -179.5054 179.1551 -0.2172 0.2228 -179.1495 -0.7188 179.7874 179.1716 -0.3222 -0.4824 -179.9571 178.8873 -0.5873 -179.6797 0.458 -0.1871 179.9506 -179.7206 0.1414 -0.2481 -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 0 198.50316099999992 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:20ClP4OO1NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;s8;s9;s1s10s11;s5;s8;s9;s10;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.090132 0.000000 8.323435 1.669386 0.000000 6.895776 1.475402 2.675678 0.000000 5.929176 1.742836 2.604524 2.744018 0.000000 8.011368 1.741268 2.570389 2.752894 2.779777 0.000000 4.506885 2.789424 3.914115 3.226098 1.424684 3.819144 0.000000 3.989473 4.031475 5.013830 4.619202 2.428062 4.759954 1.414261 0.000000 3.993487 3.203040 4.479227 2.958453 2.485688 4.436290 1.411295 2.445870 0.000000 2.696720 5.199522 6.281864 5.519610 3.711975 5.970467 2.433281 1.393906 2.817229 0.000000 2.698659 4.584362 5.862377 4.227624 3.745505 5.711501 2.425315 2.807399 1.392947 2.439832 0.000000 1.725080 5.404961 6.620721 5.343088 4.204386 6.356015 2.781810 2.404951 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74381 1.22406 0.97417 1.01020 1.08491 0.92472 1.78542 1.80258 1.80119 0.22816 0.22706 0.22771 0.70937 0.92450 0.90082 0.57540 0.93879 0.94036 0.74216 1.22746 0.95209 1.02953 1.02045 0.18277 1.83031 1.83439 1.83009 0.16541 0.16479 0.16583 0.57448 0.60212 0.56191 0.28892 0.17882 0.28215 1.13225 0.85961 0.92820 0.93583 1.22809 1.22136 1.03179 0.52869 0.51939 0.31507 1.13252 0.85916 0.95653 0.99263 1.20647 1.02278 1.17598 0.47377 0.32635 0.46336 1.15917 0.83116 0.79876 0.88147 0.94248 0.99879 1.16565 0.20879 0.34847 0.49950 1.15927 0.83122 0.82112 0.83461 1.07570 1.03183 0.99655 0.43302 0.37509 0.31672 1.17440 0.81411 0.76690 0.29347 0.81719 0.94103 0.80998 -0.09477 -0.22087 0.15916 1.17431 0.81412 0.74911 0.52614 0.91095 0.91630 0.81540 0.10576 0.14576 0.25937 1.17431 0.81411 0.74998 0.53917 0.93475 0.91368 0.79606 0.10089 0.09032 0.22313 1.17436 0.81409 0.75390 0.49635 0.92878 0.91353 0.78812 0.08081 0.03537 0.20100 1.17436 0.81406 0.75296 0.51687 0.91037 0.93060 0.78680 -0.02129 0.12359 0.22476 1.17434 0.81403 0.75208 0.60089 0.80270 0.94982 0.85501 -0.04038 0.02766 0.22890 0.48275 0.18304 0.51889 0.25454 0.50351 0.19044 0.51415 0.23353 0.51347 0.23305 0.48641 0.16978 0.48401 0.17632 0.46713 0.13420 -3.1508 2.8650 1.6863 4.5803 -84.1574 -80.5340 -82.0177 -4.0797 1.0713 0.0396 -1.9210 1.7024 0.2186 -4.0797 1.0713 0.0396 -110.9964 19.5227 24.2587 1.1603 30.3890 -6.0494 -36.7322 -8.5464 12.5142 10.2168 -3882.1423 -467.2404 -290.2089 21.2498 399.1613 31.6082 -21.7389 235.5601 -61.2007 -708.1011 -664.8572 -141.3910 -48.3061 66.4369 46.3814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.50316099999992 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:20ClP4OO1NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;s8;s9;s1s10s11;s5;s8;s9;s10;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.324122 0.000000 8.166772 1.746320 0.000000 7.158057 1.595862 2.771765 0.000000 6.066754 1.738505 2.862538 2.787361 0.000000 8.622957 1.711490 2.557107 2.918793 2.642007 0.000000 4.643059 2.858185 3.893009 3.333658 1.424749 4.017604 0.000000 4.110058 4.099201 4.911816 4.747215 2.440615 5.027606 1.421241 0.000000 4.117819 3.308480 4.412296 3.072259 2.494651 4.728095 1.421341 2.454940 0.000000 2.797958 5.302989 6.108054 5.678289 3.742367 6.359765 2.460534 1.410556 2.839563 0.000000 2.800345 4.713014 5.705962 4.370359 3.771945 6.123296 2.451175 2.822768 1.411007 2.454377 0.000000 1.826721 5.532810 6.424595 5.506173 4.240148 6.805183 2.816340 2.427221 2.437334 1.407356 1.407480 0.000000 6.554777 2.347018 3.154954 3.667895 1.023734 2.659364 2.088890 2.568282 3.382243 3.974346 4.538277 4.757031 0.000000 4.966531 4.365071 5.017593 5.313230 2.660576 4.991150 2.188049 1.096810 3.451368 2.168633 3.919527 3.419302 2.343573 0.000000 4.978458 2.938880 4.117849 2.226592 2.742543 4.434013 2.183290 3.447207 1.094221 3.933686 2.178191 3.431294 3.748721 4.357572 0.000000 2.930508 6.250456 6.965520 6.733909 4.618383 7.194431 3.452888 2.179164 3.933376 1.093820 3.445010 2.178526 4.669873 2.499872 5.027489 0.000000 2.929166 5.352707 6.338990 4.702515 4.663803 6.824993 3.443172 3.916656 2.174509 3.443049 1.093906 2.175578 5.507959 5.013404 2.508532 4.345228 0.000000 9.524045 2.376661 2.579500 3.503970 3.507083 1.018900 4.901807 5.884452 5.602648 7.237105 7.006992 7.702707 3.439765 5.778341 5.252957 8.050556 7.685743 0.000000 8.712649 2.393976 3.542153 3.354621 2.946645 1.018493 4.225514 5.166063 4.931986 6.464783 6.278991 6.923054 2.899152 5.112763 4.672803 7.270934 6.979019 1.741630 0.000000 8.121254 2.309208 0.991241 2.803318 3.436917 3.413974 4.203448 5.268094 4.456171 6.321664 5.653231 6.466573 3.899228 5.516551 4.061616 7.213928 6.160345 3.426516 4.372481 0.000000 2.1728724 0.2752584 0.2597954 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4141 LenP2D= 13616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.80D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1293.44092088385 -1293.36470603330 0.076214850549 -1293.70005926316 -0.335353229859 -1293.79012244703 -0.090063183862 -1293.89012281420 -0.100000367177 -1293.89260086719 -0.002478052985 -1293.89370067018 -0.001099802995 -1293.89382496606 -0.000124295878 -1293.89383776220 -0.000012796143 -1293.89386261080 -0.000024848593 -1293.89386271296 -0.000000102162 -1293.89386299856 -0.000000285597 -1293.89386318553 -0.000000186977 -1293.89386322581 -0.000000040273 -1293.89386322718 -0.000000001378 -1293.89386322723 -0.000000000051 -1293.89386322725 -0.000000000019 -1293.89386322726 -0.000000000008 -1293.89386323 18 1.290051233139e+03 -4.812214271050e+03 1.350282870606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23962256e+00 1.12716214e+00 6.63437001e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 15 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.045153496 -0.009700665 -0.012415297 -0.013241391 0.120049570 0.019422419 -0.021294010 0.004004173 0.027435189 0.019059789 -0.115254571 -0.042044039 0.007845007 0.003501768 -0.004750098 -0.015590535 -0.004248728 -0.004207343 -0.005345962 0.007182858 0.007763474 -0.004685482 -0.000682500 0.000448848 -0.010557783 -0.009641948 0.000288947 0.004071749 0.005759172 0.000896622 0.003119674 -0.003644694 -0.002465039 -0.022331429 0.003446761 0.005701241 -0.003215481 -0.012142321 -0.001517678 -0.002382235 0.005538425 0.001765985 0.001416772 0.004311660 0.001001613 0.002062310 0.001495426 -0.000235974 0.000825513 -0.001454835 -0.000474886 0.006130833 0.001910239 0.004053323 0.008422098 -0.001936312 -0.001145184 0.000537066 0.001506520 0.000477877 0.120049570 0.024365600 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.92479231127 -1293.92481173769 -0.000019426419 -1293.92480954134 0.000002196352 -1293.92481206810 -0.000002526761 -1293.92481210371 -0.000000035607 -1293.92481211669 -0.000000012979 -1293.92481211685 -0.000000000169 -1293.92481211694 -0.000000000087 -1293.92481211691 0.000000000033 -1293.92481212 9 1.289238862436e+03 -4.774643408761e+03 1.331999466015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -100.698072 -76.520859 -18.798313 -18.748287 -14.042911 -14.023964 -9.968402 -9.962396 -9.924022 -9.922790 -9.920467 -9.911815 -9.177088 -7.002824 -6.989081 -6.988859 -6.489874 -4.706667 -4.705806 -4.705485 -0.965598 -0.896813 -0.859920 -0.826084 -0.802357 -0.752715 -0.692575 -0.669149 -0.600059 -0.573761 -0.546293 -0.512525 -0.497438 -0.473430 -0.459934 -0.433737 -0.417560 -0.402288 -0.393881 -0.384086 -0.365094 -0.344586 -0.338851 -0.325307 -0.316631 -0.294732 -0.269516 -0.265132 -0.264093 -0.243953 -0.241626 -0.238435 -0.197569 -0.052163 -0.047124 -0.031144 -0.010883 0.011879 0.029710 0.056296 0.064859 0.074876 0.094681 0.102270 0.106364 0.119881 0.148673 0.149301 0.157549 0.187476 0.215697 0.234760 0.253365 0.266171 0.296083 0.311831 0.320785 0.326242 0.331407 0.341202 0.362480 0.371995 0.383391 0.390746 0.394989 0.400053 0.411639 0.415369 0.425068 0.429909 0.444183 0.453846 0.466340 0.474350 0.495038 0.510306 0.546591 0.600006 0.602465 0.610222 0.620944 0.624479 0.668908 0.685145 0.690483 0.697777 0.701904 0.751841 0.762284 0.783969 0.814478 0.850520 0.854755 0.865932 0.880765 0.901754 0.924844 0.956014 0.961573 1.001747 1.011771 1.026037 1.061617 1.090614 1.095630 1.173606 1.266915 1.324588 1.364908 1.439018 1.519279 1.614941 4.582660 4.654978 4.701537 5.879651 5.910547 5.913916 6.164112 8.804980 22.252234 22.511765 22.561451 22.613372 22.679477 22.762355 31.392486 31.488696 41.425370 41.494865 166.509998 217.705924 137.016913 106.133884 29.118041 29.118926 22.045726 22.047216 15.957898 15.956737 15.955204 15.955113 15.955033 15.954593 21.398083 20.479121 20.497571 20.497467 15.609637 14.676744 14.672665 14.678430 2.527870 2.566983 2.208403 2.007846 2.006228 2.306430 1.612723 2.087652 2.073941 1.487195 1.723447 1.508271 1.349094 1.548741 1.838924 1.755672 1.599602 1.407299 1.694307 1.764929 1.206996 1.917411 2.028784 1.453005 1.625411 2.178709 1.858527 2.313492 2.048747 2.161850 1.779086 1.533423 1.713432 1.525441 2.160801 2.445634 2.642522 2.304049 1.998595 2.112511 1.752178 1.686306 1.794922 1.725774 1.473310 1.419599 1.279594 1.444271 1.474493 1.375984 1.034375 1.675998 1.738868 1.321836 1.405897 1.473522 1.431815 1.560623 1.744092 1.895053 1.471264 1.622347 2.095886 1.990172 2.351136 1.871603 2.080250 2.157502 2.338010 2.023755 2.017681 2.169828 2.312179 1.819288 2.135841 2.613719 2.374480 2.381397 2.772974 2.342166 2.676831 2.792483 2.536740 2.603304 2.955741 2.459114 2.781309 2.708412 2.735421 2.968300 2.966236 3.177057 2.864553 2.831635 2.772316 3.142140 2.981069 2.703560 2.838953 2.792817 2.818410 2.856818 3.059152 3.445740 3.443060 2.699689 2.815084 2.870645 3.808073 3.323084 4.468955 4.819852 11.466557 11.492477 11.534744 16.519653 16.516247 16.581587 25.404847 34.856700 57.409558 57.407500 57.407700 57.392645 57.395902 57.382394 80.077414 80.071933 105.854629 105.849085 431.359367 561.911216 1.289238862436D+03 PT2367.100S 2018-01-10T00:07:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl P O O N N C C C C C C H H H H H H H H -0.023209 1.366317 -0.700295 -0.609541 -0.834241 -0.875139 0.539381 -0.417220 -0.336392 -0.186298 -0.213084 -0.165040 0.334210 0.226566 0.306053 0.252312 0.253481 0.343804 0.339668 0.398666 0.00000 -14.02396 -9.96840 -9.96240 -9.92402 -9.92279 -9.92047 -9.91182 -9.17709 -7.00282 -6.98908 -6.98886 -6.48987 -4.70667 -4.70581 -4.70548 -0.96560 -0.89681 -0.85992 -0.82608 -0.80236 -0.75272 -0.69257 -0.66915 -0.60006 -0.57376 -0.54629 -0.51253 -0.49744 -0.47343 -0.45993 -0.43374 -0.41756 -0.40229 -0.39388 -0.38409 -0.36509 -0.34459 -0.33885 -0.32531 -0.31663 -0.29473 -0.26952 -0.26513 -0.26409 -0.24395 -0.24163 -0.23843 -0.19757 -0.05216 -0.04712 -0.03114 -0.01088 0.01188 0.02971 0.05630 0.06486 0.07488 0.09468 0.10227 0.10636 0.11988 0.14867 0.14930 0.15755 0.18748 0.21570 0.23476 0.25337 0.26617 0.29608 0.31183 0.32079 0.32624 0.33141 0.34120 0.36248 0.37200 0.38339 0.39075 0.39499 0.40005 0.41164 0.41537 0.42507 0.42991 0.44418 0.45385 0.46634 0.47435 0.49504 0.51031 0.54659 0.60001 0.60246 0.61022 0.62094 0.62448 0.66891 0.68514 0.69048 0.69778 0.70190 0.75184 0.76228 0.78397 0.81448 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-0.00464 0.00200 0.00036 0.00222 -0.00100 0.00958 0.01018 -0.03950 -0.00975 -0.03231 0.00119 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22403 0.97450 1.01053 1.08664 0.92851 1.78320 1.80188 1.80253 0.22883 0.22743 0.22794 0.67438 0.91170 0.91390 0.59499 0.94799 0.98451 0.74218 1.22744 0.95246 1.02958 1.02600 0.20710 1.82949 1.83236 1.82870 0.16598 0.16439 0.16616 0.55462 0.59579 0.53974 0.29552 0.18115 0.29954 1.13239 0.85948 0.93956 0.95081 1.26462 1.13692 1.02911 0.55847 0.41064 0.37885 1.13271 0.85907 0.96439 1.00344 1.20507 0.95347 1.15866 0.49465 0.35109 0.48511 1.15916 0.83118 0.79990 0.87317 0.94803 0.96684 1.19588 0.22779 0.30191 0.54833 1.15910 0.83148 0.80615 0.81574 1.01132 1.12506 1.01307 0.34967 0.51398 0.33624 1.17442 0.81415 0.76727 0.29366 0.81170 0.94044 0.80721 -0.11387 -0.20733 0.17228 1.17435 0.81414 0.74870 0.53875 0.90526 0.91790 0.80279 0.09871 0.15087 0.25727 1.17434 0.81412 0.75110 0.55259 0.93650 0.91388 0.77779 0.10866 0.09857 0.23276 1.17439 0.81412 0.75482 0.51241 0.92849 0.91153 0.77482 0.07039 0.02298 0.22259 1.17439 0.81409 0.75423 0.52934 0.90664 0.93678 0.76957 -0.04070 0.12754 0.22913 1.17448 0.81404 0.74837 0.64037 0.75767 0.93404 0.84717 -0.04087 -0.00772 0.24781 0.48660 0.16769 0.51428 0.26006 0.50362 0.18216 0.51163 0.23447 0.51131 0.23413 0.48039 0.14587 0.48390 0.15371 0.47110 0.13911 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl P O O N N C C C C C C H H H H H H H H -0.067314 1.361783 -0.660861 -0.607663 -0.852192 -0.961815 0.540060 -0.408744 -0.360304 -0.186532 -0.201001 -0.115364 0.345706 0.225656 0.314213 0.253896 0.254560 0.373742 0.362383 0.389788 0.00000 -1.24498030e+00 1.34969840e+00 1.39462951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1644 3.4306 0.3545 4.6806 -85.0831 -80.4998 -84.3856 -4.9927 2.4014 -5.1098 -1.7603 2.8230 -1.0627 -4.9927 2.4014 -5.1098 -143.9510 23.5844 -2.3960 1.9585 40.4347 -9.1207 -29.2647 -7.6170 0.2044 23.5152 -4048.5673 -511.4571 -241.1515 59.3994 241.6528 93.1306 -18.7867 178.3365 -61.1117 -776.1600 -735.1112 -130.1070 -69.7511 52.5458 60.7004 0 -1293.9248121 7.355E-9 2.952E-5 -1.3087128,2.0988343,-0.7901215,-3.7119843,1.7853734,-3.7990253 C01 [X(C6H8Cl1N2O2P1)] -1.2449803 1.3496984 0.139463 @ -0.000018799 -0.000008744 0.000002429 0.000035176 -0.000118105 -0.000002266 0.000034196 0.000011740 -0.000013754 -0.000013673 0.000089913 0.000035660 0.000000593 0.000043064 -0.000017195 -0.000026516 0.000023054 -0.000010818 -0.000063644 -0.000006561 -0.000041626 0.000027415 -0.000007610 -0.000002062 0.000002353 -0.000009680 0.000010804 -0.000039356 0.000002667 0.000011066 -0.000021742 0.000020739 0.000004683 0.000077892 -0.000041943 -0.000011921 0.000015801 -0.000018814 0.000029619 0.000005525 0.000006947 -0.000001960 0.000006115 -0.000003389 0.000006588 0.000006873 -0.000001812 -0.000001678 -0.000009371 -0.000014736 -0.000000248 -0.000003076 0.000012038 0.000007455 0.000024386 0.000006383 -0.000001800 -0.000040149 0.000014848 -0.000002977 198.50316099999992 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:20ClP4OO1NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;s8;s9;s1s10s11;s5;s8;s9;s10;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000237516 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8ClN2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.50316099999992 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:20ClP4OO1NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;s8;s9;s1s10s11;s5;s8;s9;s10;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24902.inp" -scrdir="/scratch/" chk=000237516-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 000237516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 31 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 3 1 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000166 0.000045 0.072474 0.024316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.893694e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.4802755036 152 344 152 53 53 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.50316099999992 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:20ClP4OO1NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;s8;s9;s1s10s11;s5;s8;s9;s10;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.324122 0.000000 8.166771 1.746319 0.000000 7.158057 1.595863 2.771765 0.000000 6.066754 1.738505 2.862537 2.787361 0.000000 8.622957 1.711490 2.557107 2.918794 2.642007 0.000000 4.643059 2.858185 3.893008 3.333658 1.424749 4.017604 0.000000 4.110057 4.099201 4.911816 4.747215 2.440616 5.027607 1.421241 0.000000 4.117819 3.308480 4.412296 3.072260 2.494651 4.728095 1.421341 2.454940 0.000000 2.797959 5.302989 6.108053 5.678289 3.742367 6.359765 2.460533 1.410555 2.839563 0.000000 2.800345 4.713015 5.705962 4.370358 3.771945 6.123296 2.451175 2.822768 1.411007 2.454378 0.000000 1.826722 5.532810 6.424594 5.506172 4.240147 6.805183 2.816339 2.427220 2.437333 1.407356 1.407480 0.000000 6.554778 2.347018 3.154954 3.667896 1.023734 2.659364 2.088891 2.568283 3.382244 3.974346 4.538278 4.757031 0.000000 4.966531 4.365072 5.017593 5.313230 2.660577 4.991151 2.188049 1.096811 3.451369 2.168632 3.919528 3.419301 2.343574 0.000000 4.978459 2.938880 4.117848 2.226592 2.742543 4.434012 2.183290 3.447207 1.094221 3.933686 2.178191 3.431294 3.748721 4.357572 0.000000 2.930507 6.250457 6.965519 6.733909 4.618383 7.194432 3.452889 2.179164 3.933375 1.093820 3.445010 2.178525 4.669873 2.499872 5.027489 0.000000 2.929166 5.352707 6.338989 4.702515 4.663803 6.824993 3.443171 3.916655 2.174508 3.443049 1.093905 2.175578 5.507959 5.013403 2.508532 4.345227 0.000000 9.524046 2.376661 2.579501 3.503971 3.507084 1.018900 4.901807 5.884453 5.602648 7.237104 7.006993 7.702707 3.439764 5.778342 5.252957 8.050556 7.685743 0.000000 8.712649 2.393975 3.542152 3.354621 2.946644 1.018492 4.225513 5.166063 4.931986 6.464782 6.278990 6.923053 2.899151 5.112763 4.672802 7.270934 6.979018 1.741630 0.000000 8.121254 2.309208 0.991241 2.803319 3.436917 3.413974 4.203448 5.268095 4.456171 6.321664 5.653231 6.466573 3.899228 5.516551 4.061616 7.213928 6.160345 3.426517 4.372481 0.000000 C6H8ClN2O2P 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 0 198.50316099999992 AuxInfo=1/0/N:10,11,8,9,12,7,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:20ClP4OO1NNC3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s2;s5;s7;s7;s8;s9;s1s10s11;s5;s8;s9;s10;s11;s6;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;; 2.1728725 0.2752584 0.2597954 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= 4656 NPrTT= 22852 LenC2= 4141 LenP2D= 13616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.80D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1293.47047734780 -1293.22166031797 0.248817029830 -1293.57163185734 -0.349971539367 -1292.92637307886 0.645258778477 -1293.90526820479 -0.978895125926 -1293.92174961082 -0.016481406029 -1293.92457751165 -0.002827900830 -1293.92471942178 -0.000141910136 -1293.92476387265 -0.000044450870 -1293.92477037298 -0.000006500326 -1293.92481303082 -0.000042657839 -1293.92481250540 0.000000525413 -1293.92481319426 -0.000000688859 -1293.92481333050 -0.000000136240 -1293.92481337992 -0.000000049413 -1293.92481338160 -0.000000001683 -1293.92481338170 -0.000000000100 -1293.92481338170 -0.000000000005 -1293.92481338171 -0.000000000007 -1293.92481338 19 1.289238655004e+03 -4.774642779758e+03 1.331999035869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407858. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.33D-15 1.59D-09 XBig12= 3.28D+02 1.17D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.33D-15 1.59D-09 XBig12= 6.73D+01 1.85D+00. 60 vectors produced by pass 2 Test12= 8.33D-15 1.59D-09 XBig12= 5.68D-01 1.77D-01. 60 vectors produced by pass 3 Test12= 8.33D-15 1.59D-09 XBig12= 7.97D-04 3.94D-03. 49 vectors produced by pass 4 Test12= 8.33D-15 1.59D-09 XBig12= 1.59D-07 4.01D-05. 9 vectors produced by pass 5 Test12= 8.33D-15 1.59D-09 XBig12= 1.84D-11 4.96D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.59D-09 XBig12= 3.53D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.659 -7.256 106.882 1.006 0.805 63.577 302.138 -20.777 235.717 0.091 12.165 101.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT662.100S 2018-01-10T00:10:52.000+01:00 -100.69809 -76.52086 -18.79832 -18.74830 -14.04292 -14.02396 -9.96840 -9.96240 -9.92403 -9.92279 -9.92047 -9.91182 -9.17710 -7.00284 -6.98910 -6.98888 -6.48987 -4.70667 -4.70581 -4.70548 -0.96560 -0.89682 -0.85992 -0.82609 -0.80236 -0.75272 -0.69258 -0.66915 -0.60006 -0.57377 -0.54630 -0.51253 -0.49744 -0.47343 -0.45994 -0.43374 -0.41756 -0.40229 -0.39389 -0.38409 -0.36510 -0.34459 -0.33886 -0.32531 -0.31663 -0.29473 -0.26952 -0.26513 -0.26410 -0.24396 -0.24163 -0.23844 -0.19757 -0.05217 -0.04713 -0.03115 -0.01089 0.01188 0.02969 0.05630 0.06485 0.07487 0.09467 0.10226 0.10636 0.11988 0.14868 0.14930 0.15754 0.18751 0.21569 0.23477 0.25336 0.26608 0.29608 0.31182 0.32081 0.32627 0.33142 0.34120 0.36248 0.37197 0.38339 0.39075 0.39498 0.40003 0.41166 0.41537 0.42506 0.42991 0.44419 0.45387 0.46634 0.47435 0.49504 0.51031 0.54658 0.60000 0.60244 0.61026 0.62092 0.62450 0.66889 0.68515 0.69047 0.69777 0.70190 0.75185 0.76226 0.78393 0.81447 0.85052 0.85476 0.86592 0.88076 0.90176 0.92483 0.95602 0.96155 1.00175 1.01178 1.02606 1.06163 1.09060 1.09563 1.17360 1.26692 1.32459 1.36491 1.43902 1.51929 1.61493 4.58268 4.65499 4.70155 5.87963 5.91054 5.91392 6.16412 8.80496 22.25223 22.51176 22.56145 22.61337 22.67948 22.76235 31.39249 31.48868 41.42536 41.49485 166.51000 217.70590 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 Cl P O O N N C C C C C C H H H H H H H H -0.067398 1.361690 -0.660864 -0.607596 -0.852237 -0.961815 0.540072 -0.408856 -0.360120 -0.186594 -0.201084 -0.115199 0.345705 0.225682 0.314182 0.253911 0.254587 0.373745 0.362382 0.389806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl P O O N N C C C C C C -0.067398 1.361690 -0.271057 -0.607596 -0.506532 -0.225687 0.540072 -0.183174 -0.045938 0.067317 0.053503 -0.115199 0.00000 -1.34055914e+00 1.26058363e+00 -7.64950384e-02 1.82658649e+02 -7.25639688e+00 1.06881530e+02 1.00596455e+00 8.05369706e-01 6.35767232e+01 -9.1000 -6.5231 0.0010 0.0018 0.0019 6.0015 40.5661 49.4735 109.4910 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 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