Gaussian 09 GINC-KIMIK2028 CBGUSER 000084366 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 273.0721999999999 0 1 AuxInfo=1/0/N:14,12,11,10,16,9,8,13,15,2,1,7,5,6,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:21ClClSOOO1N2C3C3C3C3C3C3CC3C3HHHHH/rB:;;;;;s4;s7;s8;s8;s4s9;s10;s1s3s10;s11;s5s6s9;s2s3s12;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14279.inp" -scrdir="/scratch/" chk=000084366.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 000084366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 14 14 14 13 16 13 16 7 11 15 21 15 8 9 10 11 15 12 13 14 16 17 18 19 20 1.7176 1.7137 1.7123 1.7124 1.3896 1.3575 1.3699 0.9809 1.2484 1.3336 1.403 1.4522 1.3699 1.4321 1.4248 1.3776 1.4693 1.3774 1.0837 1.0947 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 15 4 7 7 9 8 8 11 8 8 12 4 4 9 10 10 16 1 1 3 11 11 11 18 18 19 5 5 6 2 2 3 3 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 11 21 8 9 10 10 11 15 15 12 13 13 9 14 14 16 17 17 3 10 10 18 19 20 19 20 20 6 9 9 3 12 12 91.8038 109.2774 111.686 104.8234 112.6412 122.5081 124.8507 103.5876 130.5285 125.884 121.7469 126.2027 112.0505 109.6703 116.2411 134.0885 112.0676 124.7771 123.1553 119.2794 128.6801 112.0405 111.5105 110.601 110.6033 107.8175 107.819 108.366 120.407 113.3317 126.2613 120.141 127.8213 112.0377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 11 7 7 21 21 4 4 7 7 10 10 7 7 9 9 8 8 15 15 8 8 11 11 8 8 13 13 8 8 12 12 4 4 4 9 9 9 10 10 17 17 3 3 3 3 4 4 4 5 5 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 16 16 7 11 11 15 15 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 1 10 2 12 8 9 14 6 9 9 10 11 15 11 15 12 13 12 13 4 14 4 14 5 6 5 6 16 17 16 17 1 3 1 3 18 19 20 18 19 20 2 3 2 3 179.9988 -0.0135 -179.995 0.0098 -0.0024 -0.002 -179.912 -0.0246 -179.9701 0.0059 -179.955 -0.007 179.9559 179.9528 -0.0842 89.9512 -90.0417 -90.0048 90.0023 0.0052 179.8929 -179.96 -0.0723 -0.0641 179.9942 179.8915 -0.0503 179.9998 0.029 -0.0063 -179.9771 -0.0065 -179.9928 180.0 0.0137 -0.1062 119.8614 -120.0773 -179.9882 -60.0207 60.0407 -179.9985 -0.0038 -0.0272 179.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 126 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 21 21 21 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= 7021 NPrTT= 34801 LenC2= 6071 LenP2D= 19548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.06D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00382 0.01277 0.01828 0.01920 0.01952 0.01986 0.02052 0.02089 0.02182 0.02228 0.02642 0.02878 0.03920 0.05019 0.05666 0.07253 0.08023 0.13151 0.15387 0.15917 0.16174 0.16255 0.18145 0.19094 0.22588 0.23732 0.24878 0.25046 0.25153 0.25318 0.26041 0.26824 0.28113 0.29407 0.31676 0.32739 0.33482 0.34016 0.34309 0.34467 0.35405 0.35599 0.37127 0.37786 0.38648 0.40354 0.41741 0.46265 0.48266 0.48914 0.49852 0.51172 0.51563 0.53643 0.58297 0.83253 RFO step: Lambda=-3.31562720D-06. 1 2 0.00077119 0.00000053 0.00000325 0.00000322 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.36843 3.36905 3.40348 3.41588 2.79039 2.62010 2.63983 1.88061 2.37811 2.56689 2.74416 2.78672 2.64353 2.77424 2.74494 2.62029 2.81575 2.60001 2.06207 2.08207 2.08669 2.08517 1.54507 1.90727 1.89956 1.82148 1.95187 2.04287 2.28843 1.84330 2.29741 2.14006 2.12512 2.20135 1.95561 1.90065 2.04718 2.33527 1.97840 2.13681 2.16798 2.07063 2.23438 1.97725 1.92595 1.92690 1.92768 1.90755 1.91710 1.85744 2.12973 1.97053 2.18236 2.09169 2.22320 1.96828 3.08728 -0.01175 3.13804 0.00144 -0.00879 0.01794 -3.13596 0.04248 -3.13353 -0.00344 3.13407 0.01415 -3.05237 -3.12261 0.09406 0.88071 -2.20620 -2.26592 0.93035 -0.01926 3.13748 3.05572 -0.07072 0.18032 -2.99690 -2.87540 0.23056 -3.11170 0.03125 -0.01775 3.12520 0.01603 3.11020 -3.07540 0.01877 -0.17438 1.93621 -2.29747 2.95108 -1.22151 0.82799 -3.12743 0.00871 0.01278 -3.13427 -0.00001 0.00002 0.00009 0.00010 -0.00006 -0.00001 0.00006 -0.00005 -0.00015 -0.00013 -0.00023 0.00001 -0.00016 -0.00014 0.00007 -0.00022 -0.00006 -0.00014 -0.00001 -0.00011 0.00017 -0.00025 -0.00005 -0.00002 0.00003 -0.00007 0.00010 -0.00006 -0.00004 -0.00001 0.00000 0.00001 0.00006 -0.00009 0.00004 -0.00001 -0.00008 0.00008 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00010 0.00026 -0.00006 -0.00015 0.00034 -0.00029 -0.00003 0.00001 0.00002 -0.00008 0.00008 0.00000 0.00001 0.00005 0.00000 -0.00006 -0.00009 0.00009 0.00011 0.00006 -0.00005 0.00005 0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00005 -0.00008 -0.00005 -0.00008 0.00004 -0.00008 0.00005 -0.00008 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00008 0.00000 -0.00024 0.00010 0.00002 -0.00021 -0.00001 0.00006 -0.00002 0.00005 -0.00008 -0.00003 0.00023 0.00026 -0.00024 0.00010 0.00002 -0.00005 -0.00014 -0.00013 -0.00022 0.00005 -0.00025 -0.00001 0.00014 -0.00018 0.00000 -0.00019 -0.00002 0.00001 -0.00018 0.00017 -0.00008 -0.00012 0.00002 0.00009 -0.00003 -0.00030 0.00033 0.00005 -0.00011 0.00000 -0.00019 0.00013 0.00004 0.00001 -0.00010 0.00008 0.00002 -0.00017 0.00015 -0.00031 0.00029 0.00001 0.00020 -0.00009 -0.00074 0.00025 -0.00059 0.00101 -0.00021 -0.00011 0.00029 -0.00035 0.00034 0.00001 -0.00046 -0.00004 0.00006 0.00001 -0.00001 0.00008 -0.00084 -0.00026 -0.00084 -0.00007 -0.00046 0.00012 0.00090 0.00059 0.00136 -0.00274 -0.00230 -0.00322 -0.00279 -0.00012 0.00102 -0.00084 0.00030 0.00086 0.00025 0.00176 0.00115 0.00032 0.00020 -0.00005 -0.00017 0.00015 -0.00035 0.00055 0.00006 0.00592 0.00632 0.00705 0.00471 0.00510 0.00583 -0.00004 0.00002 0.00009 0.00015 0.00002 0.00004 0.00031 0.00039 0.00003 0.00005 0.00019 -0.00006 -0.00024 -0.00015 -0.00051 0.00008 -0.00046 -0.00038 0.00010 -0.00040 0.00017 -0.00021 -0.00001 -0.00005 -0.00014 -0.00009 -0.00017 0.00007 0.00013 -0.00029 0.00021 0.00012 -0.00034 0.00015 0.00039 -0.00041 0.00041 -0.00052 0.00013 -0.00015 0.00032 -0.00017 -0.00005 -0.00005 0.00010 -0.00007 -0.00001 0.00005 -0.00057 0.00050 0.00096 0.00013 -0.00073 -0.00028 0.00030 0.00018 -0.00050 -0.00038 0.00034 0.00004 0.00111 0.00175 -0.00027 -0.00210 -0.00101 0.00078 0.00061 0.00084 0.00009 0.00086 0.00061 -0.00042 -0.00243 -0.00013 -0.00214 0.00352 0.00309 0.00322 0.00279 -0.00025 -0.00005 0.00158 0.00177 0.00063 -0.00012 -0.00170 -0.00245 -0.00099 -0.00036 -0.00063 -0.00001 0.00011 -0.00061 -0.00030 -0.00101 -0.00674 -0.00663 -0.00608 -0.00696 -0.00685 -0.00630 -0.00002 0.00198 -0.00066 0.00134 -0.00006 0.00001 0.00054 0.00066 -0.00021 0.00016 0.00021 -0.00011 -0.00038 -0.00028 -0.00073 0.00013 -0.00070 -0.00039 0.00024 -0.00058 0.00017 -0.00040 -0.00004 -0.00004 -0.00032 0.00008 -0.00025 -0.00004 0.00015 -0.00020 0.00018 -0.00017 -0.00001 0.00020 0.00029 -0.00041 0.00021 -0.00039 0.00017 -0.00014 0.00022 -0.00009 -0.00003 -0.00023 0.00025 -0.00038 0.00028 0.00005 -0.00037 0.00041 0.00021 0.00038 -0.00133 0.00073 0.00009 0.00007 -0.00021 -0.00073 0.00068 0.00005 0.00064 0.00171 -0.00021 -0.00210 -0.00102 0.00086 -0.00023 0.00057 -0.00075 0.00079 0.00015 -0.00030 -0.00152 0.00046 -0.00076 0.00079 0.00079 0.00000 0.00000 -0.00037 0.00097 0.00075 0.00209 0.00149 0.00012 0.00007 -0.00130 -0.00067 -0.00017 -0.00069 -0.00018 0.00025 -0.00096 0.00025 -0.00096 -0.00081 -0.00032 0.00096 -0.00224 -0.00175 -0.00047 -0.00006 0.00200 -0.00057 0.00149 3.36837 3.36907 3.40402 3.41653 2.79018 2.62026 2.64004 1.88050 2.37773 2.56661 2.74343 2.78684 2.64282 2.77386 2.74519 2.61971 2.81593 2.59961 2.06204 2.08203 2.08636 2.08525 1.54482 1.90722 1.89971 1.82127 1.95205 2.04270 2.28842 1.84350 2.29770 2.13966 2.12533 2.20096 1.95578 1.90051 2.04740 2.33518 1.97837 2.13658 2.16823 2.07025 2.23466 1.97730 1.92558 1.92731 1.92789 1.90793 1.91577 1.85817 2.12982 1.97059 2.18216 2.09096 2.22389 1.96833 3.08792 -0.01003 3.13783 -0.00066 -0.00981 0.01880 -3.13619 0.04305 -3.13428 -0.00265 3.13422 0.01385 -3.05389 -3.12215 0.09330 0.88149 -2.20541 -2.26593 0.93035 -0.01963 3.13845 3.05647 -0.06863 0.18181 -2.99678 -2.87533 0.22926 -3.11237 0.03108 -0.01844 3.12501 0.01629 3.10924 -3.07515 0.01781 -0.17520 1.93590 -2.29651 2.94884 -1.22326 0.82752 -3.12748 0.01072 0.01221 -3.13277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000338 0.000096 0.002607 0.000771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.637889e-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 1 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 14 14 14 13 16 13 16 7 11 15 21 15 8 9 10 11 15 12 13 14 16 17 18 19 20 1.7825 1.7828 1.801 1.8076 1.4766 1.3865 1.3969 0.9952 1.2584 1.3583 1.4521 1.4747 1.3989 1.4681 1.4526 1.3866 1.49 1.3759 1.0912 1.1018 1.1042 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002 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 13 7 15 4 7 7 9 8 8 11 8 8 12 4 4 9 10 10 16 1 1 3 11 11 11 18 18 19 5 5 6 2 2 3 3 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 11 21 8 9 10 10 11 15 15 12 13 13 9 14 14 16 17 17 3 10 10 18 19 20 19 20 20 6 9 9 3 12 12 88.5259 109.2784 108.8368 104.3629 111.8342 117.0481 131.1172 105.6134 131.632 122.6166 121.7605 126.1281 112.0479 108.8993 117.2945 133.8011 113.3539 122.4301 124.2159 118.6385 128.0205 113.2879 110.3487 110.4033 110.4482 109.2948 109.8415 106.4232 122.0246 112.9029 125.0402 119.8448 127.3802 112.7743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 16 16 13 13 11 7 7 21 21 4 4 7 7 10 10 7 7 9 9 8 8 15 15 8 8 11 11 8 8 13 13 8 8 12 12 4 4 4 9 9 9 10 10 17 3 3 3 3 4 4 4 5 5 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 16 16 7 11 11 15 15 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 1 10 2 12 8 9 14 6 9 9 10 11 15 11 15 12 13 12 13 4 14 4 14 5 6 5 6 16 17 16 17 1 3 1 3 18 19 20 18 19 20 2 3 2 176.8881 -0.673 179.7963 0.0827 -0.5037 1.0279 -179.6771 2.434 -179.5378 -0.197 179.5687 0.8108 -174.8876 -178.9122 5.3893 50.4608 -126.4061 -129.8279 53.3053 -1.1036 179.7644 175.0801 -4.0519 10.3319 -171.71 -164.7482 13.2099 -178.2873 1.7905 -1.0173 179.0605 0.9187 178.2013 -176.2074 1.0752 -9.9914 110.9369 -131.6354 169.0845 -69.9872 47.4405 -179.1883 0.4992 0.7323 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 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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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22402 0.97486 1.00893 1.09818 0.90980 1.80087 1.80157 1.78571 0.22685 0.22727 0.22803 0.90617 0.91020 0.71430 0.87510 0.91024 0.57653 0.74383 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0.18944 1.17419 0.81392 0.72365 0.94247 0.86905 0.91799 0.86620 0.18703 0.29679 0.06545 1.17409 0.81434 0.72630 0.70621 0.86323 0.96404 0.95310 0.14327 0.20645 0.22027 1.17452 0.81374 0.80219 0.20386 0.80669 0.91951 0.75844 0.06961 0.15486 0.16749 1.17422 0.81411 0.74881 0.68780 0.89654 0.91358 0.84347 0.08543 0.28737 0.10246 0.51151 0.20783 0.50766 0.23961 0.50507 0.23148 0.50527 0.23282 0.47484 0.13377 0.9404 2.0990 0.1895 2.3078 -106.2646 -118.2653 -108.5928 -4.9547 1.8758 1.2979 4.7763 -7.2244 2.4481 -4.9547 1.8758 1.2979 215.6855 40.4623 40.7727 29.8019 -19.5385 17.3425 59.7783 5.4982 1.6498 5.2553 -4291.0838 -927.6712 -1066.2404 -49.1860 55.5200 -11.5940 -86.2133 12.5128 -66.9380 -992.6745 -921.1631 -339.0717 -8.2291 10.9579 10.8503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.0721999999999 AuxInfo=1/0/N:14,12,11,10,16,9,8,13,15,2,1,7,5,6,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:21ClClSOOO1N2C3C3C3C3C3C3CC3C3HHHHH/rB:;;;;;s4;s7;s8;s8;s4s9;s10;s1s3s10;s11;s5s6s9;s2s3s12;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.961124 0.000000 3.081944 3.106994 0.000000 5.161937 7.177043 6.265451 0.000000 3.260783 6.309836 4.454168 4.616818 0.000000 4.484784 8.371881 6.497565 4.304255 2.323697 0.000000 4.404211 5.769562 4.968137 1.476611 4.299885 4.733532 0.000000 3.360796 5.383402 4.111445 2.240662 2.990830 3.795920 1.358340 0.000000 3.631164 6.606706 5.088465 2.266222 2.388071 2.420819 2.328315 1.452146 0.000000 2.853889 4.094967 2.672276 3.642196 3.091056 4.641779 2.416919 1.474667 2.664543 0.000000 4.763965 7.570910 6.292782 1.386499 3.690422 2.959217 2.335517 2.271368 1.398895 3.724703 0.000000 4.091077 2.837221 2.661934 4.405217 4.105650 5.828887 3.041161 2.557263 3.828284 1.452561 4.738740 0.000000 1.782495 4.267996 1.801045 4.703460 3.152092 4.896291 3.576806 2.551169 3.395688 1.386599 4.596570 2.354723 0.000000 5.899267 9.025429 7.705207 2.457092 4.579323 3.066092 3.731876 3.752201 2.657549 5.186894 1.490032 6.203576 5.975017 0.000000 3.621924 7.128450 5.329694 3.667122 1.396940 1.258444 3.761696 2.663927 1.468067 3.398805 2.515163 4.575318 3.731746 3.226598 0.000000 4.261969 1.782826 1.807604 5.715606 4.741682 6.733961 4.319582 3.745655 4.952437 2.363770 5.989379 1.375864 2.518670 7.455378 5.482456 0.000000 5.050635 3.114613 3.719074 4.229803 4.656857 6.171557 2.948534 2.833774 4.070353 2.236219 4.741069 1.091202 3.378123 6.152239 4.962121 2.184531 0.000000 6.758616 9.496907 8.413326 2.524503 5.572626 4.157197 3.975535 4.337777 3.494052 5.810710 2.139126 6.694814 6.719159 1.101782 4.260364 8.006458 6.499225 0.000000 5.780205 9.603476 7.965527 3.131245 4.813103 3.028090 4.318861 4.235088 3.075608 5.604252 2.141664 6.776445 6.179036 1.104227 3.421197 7.948181 6.867124 1.799237 0.000000 6.307897 9.274307 8.022931 3.253699 4.417047 2.718358 4.396899 4.211257 2.960298 5.561512 2.141621 6.518356 6.345135 1.103426 3.117978 7.748987 6.442206 1.804650 1.768006 0.000000 3.764850 6.993520 5.052560 5.493071 0.995177 2.389243 5.275115 3.976262 3.241221 4.031433 4.445571 4.995127 3.910703 5.121402 1.959474 5.499280 5.565058 6.164134 5.252905 4.812268 0.000000 0.6529516 0.2315676 0.1979522 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= 186 187 187 187 187 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 7021 NPrTT= 34801 LenC2= 6009 LenP2D= 19235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.15D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 184 184 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1943.10388349792 -1942.97181937997 0.132064117950 -1943.36063542753 -0.388816047559 -1943.25005799153 0.110577435993 -1943.43698361093 -0.186925619395 -1943.45054107230 -0.013557461371 -1943.45207228311 -0.001531210809 -1943.45242214315 -0.000349860037 -1943.45246732655 -0.000045183401 -1943.45250849038 -0.000041163828 -1943.45250551703 0.000002973347 -1943.45250925365 -0.000003736626 -1943.45250919314 0.000000060518 -1943.45250928203 -0.000000088890 -1943.45250928629 -0.000000004267 -1943.45250928655 -0.000000000258 -1943.45250928656 -0.000000000007 -1943.45250928659 -0.000000000035 -1943.45250929 18 1.938547493100e+03 -7.450699485173e+03 2.140610420008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739238. IVT= 133828 IEndB= 133828 NGot= 939524096 MDV= 760492199 LenX= 760492199 LenY= 760454122 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69974683e-01 8.25814830e-01 7.45547963e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.014497822 -0.008806249 -0.028843137 -0.026964586 0.010490834 0.021932791 -0.049414968 0.003355333 -0.040166607 0.030529971 -0.014367399 0.006454059 -0.023606856 -0.007518101 -0.000100939 0.018471772 0.006901405 0.000209081 -0.039737167 -0.026660287 0.002406168 -0.028818475 0.000244564 -0.007004360 0.008344601 0.003108256 0.000409396 -0.001487674 -0.009698467 0.003001838 0.037232232 0.010053176 0.000826059 -0.007630742 0.002942072 0.008259889 0.019661782 -0.002829444 0.017008001 0.009598511 0.000311952 0.000853007 0.004200141 0.016531648 -0.003935107 0.024632960 -0.001101017 0.018140887 0.003088616 -0.000216946 0.003953805 0.000350249 -0.005662760 0.001312154 0.002118638 0.005606261 -0.003921767 0.001728524 0.006896993 0.001396257 0.003204649 0.010418176 -0.002191474 0.049414968 0.015924977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1943.40865529921 -1943.15387818898 0.254777110229 -1943.46932569893 -0.315447509956 -1943.47117580506 -0.001850106126 -1943.47759999326 -0.006424188200 -1943.47887864660 -0.001278653339 -1943.47899316648 -0.000114519884 -1943.47899801430 -0.000004847819 -1943.47899999183 -0.000001977531 -1943.47916167129 -0.000161679459 -1943.47916194156 -0.000000270270 -1943.47916152835 0.000000413213 -1943.47916208507 -0.000000556724 -1943.47916210130 -0.000000016223 -1943.47916210200 -0.000000000707 -1943.47916210206 -0.000000000059 -1943.47916210210 -0.000000000033 -1943.47916210211 -0.000000000012 -1943.47916210 18 1.937160855541e+03 -7.381488229190e+03 2.106938717316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739238. IVT= 133828 IEndB= 133828 NGot= 939524096 MDV= 760492199 LenX= 760492199 LenY= 760454122 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= 18915 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 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 -100.741080 -100.737682 -88.155461 -18.871235 -18.824433 -18.779345 -14.074386 -10.060256 -10.012125 -10.006494 -10.001442 -9.984539 -9.960726 -9.957095 -9.942339 -9.926977 -9.219769 -9.216377 -7.756567 -7.046110 -7.042785 -7.031315 -7.031243 -7.027886 -7.027811 -5.778975 -5.774077 -5.767254 -1.064124 -1.031223 -0.949509 -0.866408 -0.836017 -0.821693 -0.783496 -0.772384 -0.715585 -0.688650 -0.666561 -0.625822 -0.587879 -0.542656 -0.530607 -0.517179 -0.496084 -0.467809 -0.446776 -0.431224 -0.423276 -0.411726 -0.408614 -0.403981 -0.400575 -0.389894 -0.380713 -0.376449 -0.361890 -0.352642 -0.347179 -0.337678 -0.305709 -0.301853 -0.294064 -0.293010 -0.286175 -0.283702 -0.258863 -0.252138 -0.247547 -0.218721 -0.097246 -0.092829 -0.069025 -0.059875 -0.043136 -0.017273 -0.010105 0.001102 0.026679 0.043488 0.055862 0.086270 0.088246 0.116771 0.137249 0.141675 0.149415 0.159214 0.173294 0.183951 0.206708 0.212949 0.221809 0.228399 0.239647 0.256429 0.265956 0.273928 0.278379 0.281379 0.293865 0.312098 0.319996 0.330406 0.337308 0.347082 0.349845 0.363591 0.370568 0.383069 0.398387 0.406961 0.426343 0.442569 0.451430 0.459457 0.467502 0.474142 0.481735 0.497043 0.503991 0.510492 0.538312 0.547883 0.551458 0.569117 0.581630 0.596576 0.612507 0.623640 0.638920 0.652923 0.666354 0.687556 0.693995 0.704284 0.724590 0.750870 0.766679 0.787763 0.795421 0.815810 0.818290 0.843284 0.860958 0.866847 0.875096 0.902881 0.935963 0.981712 0.997514 1.018340 1.040746 1.058689 1.064705 1.083509 1.120738 1.140446 1.162828 1.196794 1.269760 1.287376 1.386634 1.578056 1.673205 1.732489 5.057618 5.079369 5.194602 5.846417 5.858456 5.863211 5.870738 5.873124 5.902839 7.392901 8.792375 8.872146 22.244850 22.417279 22.473023 22.508768 22.583307 22.611468 22.626201 22.694563 22.718296 31.460937 41.435169 41.468809 41.536379 191.657585 217.690656 217.791256 137.016845 137.016874 121.095888 29.115632 29.115876 29.117144 22.047365 15.956446 15.954770 15.954872 15.955966 15.951737 15.953978 15.951978 15.954274 15.955104 21.398646 21.398580 18.392612 20.478745 20.478655 20.498366 20.498607 20.498350 20.498781 17.454053 17.460233 17.472004 2.406554 2.507206 2.840700 1.921665 2.203520 2.682501 2.695693 1.834523 2.110329 1.621981 2.147900 1.886387 1.899772 1.869934 1.914244 1.657946 1.855697 1.813568 1.341584 1.978999 2.076690 1.650810 2.053321 1.686581 1.541463 1.445834 1.332554 1.428984 2.117535 2.186542 2.199777 1.965830 2.198130 2.153481 2.347546 2.280963 2.211680 2.257673 1.723939 1.731401 2.339390 1.817221 2.144834 2.010929 2.231956 2.761688 2.286875 2.648477 2.542552 2.326315 1.674506 1.970673 2.436884 1.208624 2.145792 1.360154 2.156422 1.670805 1.323655 1.190639 1.915542 1.412004 1.341944 1.682875 2.013122 1.346672 1.565424 1.704567 1.375463 1.508548 1.619968 1.614226 2.127874 1.578297 2.040855 1.717875 1.905999 1.815594 2.039613 2.127302 2.032769 1.906094 2.279011 2.325787 2.401838 1.831224 2.783237 2.091856 2.288537 2.017062 2.441027 2.924626 2.364799 2.786071 2.466228 2.705803 2.573214 2.350016 2.385739 2.279417 2.485202 2.685951 2.845697 2.710131 3.083979 3.016501 2.904116 2.557257 2.778340 2.763099 2.562390 2.933617 2.643316 2.803351 2.979016 2.839266 3.046796 2.707100 2.627233 2.861544 3.016042 2.770338 3.019607 3.033547 3.069917 2.609259 3.119977 3.246418 2.893211 2.996002 3.487589 3.457461 2.693021 2.916239 4.152580 4.818090 5.241351 5.238502 13.834643 13.891846 13.872762 16.514010 16.512797 16.516204 16.581752 16.572539 16.513023 29.801922 34.856211 34.926844 57.412122 57.400749 57.408258 57.402159 57.402869 57.395293 57.403459 57.393621 57.385013 80.065500 105.851868 105.845835 105.840659 495.277688 561.938253 562.050472 1.937160855541D+03 PT3857.200S 2017-06-14T19:33:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O O N C C C C C C C C C H H H H H 0.077549 0.060835 0.522781 -0.168305 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N 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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97514 1.00912 1.09946 0.91969 1.79892 1.80296 1.78515 0.22717 0.22734 0.22834 0.87894 0.92553 0.70314 0.85502 0.95014 0.60470 0.74385 1.22399 0.97502 1.00945 1.09864 0.91824 1.78831 1.80315 1.79561 0.22805 0.22748 0.22762 0.74403 0.92649 0.83513 0.66441 0.96010 0.80077 0.74111 1.22725 0.97901 1.00614 1.10754 0.81405 1.79372 1.80720 1.79325 0.21093 0.20914 0.21091 0.64754 0.81573 0.64231 0.37291 0.82623 0.37782 1.13265 0.85891 0.98188 0.91460 0.98864 1.15262 1.19797 0.24474 0.31938 0.40941 1.13237 0.85936 0.95360 0.89691 1.14356 1.06535 1.23626 0.36695 0.28742 0.47624 1.13254 0.85915 0.97499 0.86541 1.10440 1.22214 1.04629 0.28117 0.39529 0.36784 1.16046 0.82946 0.94842 0.86906 0.68381 1.04713 0.96167 0.04858 0.23009 0.26379 1.17437 0.81373 0.76812 0.43571 0.92849 0.84613 0.80939 -0.12180 0.04890 0.21360 1.17421 0.81396 0.74335 0.46718 0.88577 0.89085 0.88356 -0.06136 0.05727 0.21635 1.17427 0.81399 0.75154 0.36189 0.89271 0.84934 0.88873 -0.25368 0.18068 -0.35793 1.17455 0.81381 0.78572 0.34795 0.96031 0.75928 0.76945 -0.11232 0.05536 0.14205 1.17435 0.81407 0.75218 0.48703 0.87473 0.80999 0.93996 -0.08755 0.20405 0.17034 1.17440 0.81389 0.71733 1.00360 0.81706 0.89582 0.83606 0.17405 0.29686 0.05116 1.17414 0.81435 0.72599 0.71936 0.84571 0.95962 0.95149 0.13582 0.20937 0.21543 1.17460 0.81377 0.80027 0.25518 0.80527 0.87428 0.77020 0.06857 0.14617 0.17212 1.17443 0.81408 0.73923 0.76067 0.86114 0.89629 0.79620 0.05037 0.30292 0.09868 0.50523 0.20642 0.50463 0.24744 0.50087 0.23495 0.50033 0.23537 0.47101 0.14098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O O N C C C C C C C C C H H H H H 0.041408 0.029661 0.417231 -0.200802 -0.418019 -0.249232 -0.042468 0.083348 -0.071131 0.698468 0.303854 -0.139157 -0.780223 -0.751290 0.119574 -0.493994 0.288353 0.247932 0.264181 0.264301 0.388006 0.00000 3.79178567e-01 7.30163661e-01 -4.19528541e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9638 1.8559 -0.1066 2.0939 -106.5979 -115.1274 -110.9664 -3.3847 3.1609 1.8266 4.2993 -4.2302 -0.0691 -3.3847 3.1609 1.8266 224.8859 23.9079 28.2584 49.1793 -26.7274 22.4198 56.0898 -0.0117 -5.7439 13.5936 -4790.4583 -689.0012 -1213.3600 -198.9105 198.5229 -109.0426 169.4519 113.4409 181.2155 -1038.8804 -1041.7947 -338.7706 97.3668 53.7168 -35.2410 0 -1943.4791621 5.247E-9 1.703E-4 3.1964297,-3.1450223,-0.0514074,-2.5164273,2.3500725,1.3580676 C01 [X(C9H5Cl2N1O3S1)] 0.3791786 0.7301637 -0.0419529 @ -0.000016311 0.000000082 -0.000002652 -0.000043673 0.000002864 -0.000041035 -0.000148774 -0.000067424 -0.000141289 -0.000037810 0.000092407 0.000134446 -0.000007187 0.000114737 0.000020790 -0.000123234 -0.000002377 0.000143410 -0.000047075 -0.000002063 -0.000178644 0.000357999 -0.000018528 -0.000084997 -0.000081622 -0.000033871 0.000103802 -0.000113985 0.000060813 -0.000112042 -0.000108466 0.000203945 0.000013803 -0.000195065 -0.000048723 -0.000028516 0.000269068 0.000029654 0.000203328 -0.000047886 -0.000011100 0.000772689 0.000136508 -0.000208682 -0.000141364 0.000219406 0.000073891 0.000212128 0.000002717 -0.000021157 -0.000022795 -0.000117791 -0.000153212 -0.000254362 0.000262705 0.000100468 -0.000092360 -0.000138922 -0.000070825 -0.000524555 -0.000020601 -0.000040901 0.000020215 273.0721999999999 AuxInfo=1/0/N:14,12,11,10,16,9,8,13,15,2,1,7,5,6,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:21ClClSOOO1N2C3C3C3C3C3C3CC3C3HHHHH/rB:;;;;;s4;s7;s8;s8;s4s9;s10;s1s3s10;s11;s5s6s9;s2s3s12;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000084366 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H5Cl2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.0721999999999 0 1 AuxInfo=1/0/N:14,12,11,10,16,9,8,13,15,2,1,7,5,6,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:21ClClSOOO1N2C3C3C3C3C3C3CC3C3HHHHH/rB:;;;;;s4;s7;s8;s8;s4s9;s10;s1s3s10;s11;s5s6s9;s2s3s12;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15359.inp" -scrdir="/scratch/" chk=000084366-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 000084366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000764 0.000166 0.161535 0.037426 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.133789e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1393.9094584351 194 440 194 70 70 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 21 21 21 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 0 273.0721999999999 AuxInfo=1/0/N:14,12,11,10,16,9,8,13,15,2,1,7,5,6,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:21ClClSOOO1N2C3C3C3C3C3C3CC3C3HHHHH/rB:;;;;;s4;s7;s8;s8;s4s9;s10;s1s3s10;s11;s5s6s9;s2s3s12;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.961124 0.000000 3.081945 3.106994 0.000000 5.161937 7.177042 6.265451 0.000000 3.260784 6.309836 4.454168 4.616818 0.000000 4.484785 8.371882 6.497565 4.304255 2.323697 0.000000 4.404211 5.769561 4.968137 1.476611 4.299886 4.733532 0.000000 3.360795 5.383402 4.111444 2.240662 2.990830 3.795920 1.358340 0.000000 3.631164 6.606706 5.088465 2.266222 2.388072 2.420819 2.328315 1.452146 0.000000 2.853889 4.094966 2.672276 3.642196 3.091056 4.641780 2.416920 1.474667 2.664543 0.000000 4.763964 7.570909 6.292781 1.386500 3.690422 2.959217 2.335516 2.271368 1.398895 3.724703 0.000000 4.091077 2.837221 2.661934 4.405217 4.105650 5.828887 3.041161 2.557263 3.828284 1.452561 4.738740 0.000000 1.782495 4.267997 1.801045 4.703459 3.152092 4.896291 3.576806 2.551168 3.395689 1.386599 4.596569 2.354723 0.000000 5.899267 9.025428 7.705207 2.457092 4.579324 3.066092 3.731875 3.752201 2.657549 5.186894 1.490032 6.203576 5.975016 0.000000 3.621925 7.128450 5.329694 3.667122 1.396940 1.258445 3.761696 2.663927 1.468067 3.398805 2.515163 4.575318 3.731746 3.226598 0.000000 4.261970 1.782826 1.807604 5.715606 4.741683 6.733962 4.319581 3.745655 4.952438 2.363769 5.989379 1.375864 2.518671 7.455378 5.482457 0.000000 5.050636 3.114612 3.719074 4.229803 4.656858 6.171558 2.948534 2.833775 4.070354 2.236219 4.741069 1.091202 3.378124 6.152239 4.962121 2.184531 0.000000 6.758616 9.496906 8.413326 2.524503 5.572626 4.157197 3.975534 4.337777 3.494051 5.810710 2.139126 6.694813 6.719159 1.101782 4.260364 8.006458 6.499225 0.000000 5.780205 9.603475 7.965526 3.131246 4.813104 3.028090 4.318861 4.235087 3.075607 5.604252 2.141664 6.776445 6.179036 1.104227 3.421197 7.948181 6.867124 1.799237 0.000000 6.307897 9.274306 8.022931 3.253699 4.417047 2.718358 4.396898 4.211257 2.960297 5.561512 2.141620 6.518356 6.345134 1.103426 3.117978 7.748987 6.442206 1.804650 1.768005 0.000000 3.764850 6.993520 5.052560 5.493071 0.995177 2.389243 5.275115 3.976262 3.241221 4.031433 4.445571 4.995127 3.910703 5.121402 1.959474 5.499280 5.565058 6.164134 5.252906 4.812268 0.000000 C9H5Cl2NO3S 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 0 273.0721999999999 AuxInfo=1/0/N:14,12,11,10,16,9,8,13,15,2,1,7,5,6,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.1/rA:21ClClSOOO1N2C3C3C3C3C3C3CC3C3HHHHH/rB:;;;;;s4;s7;s8;s8;s4s9;s10;s1s3s10;s11;s5s6s9;s2s3s12;s12;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6529515 0.2315676 0.1979522 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= 7021 NPrTT= 34801 LenC2= 6009 LenP2D= 19235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.15D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1943.15392905208 -1942.39544738708 0.758481664992 -1943.15893083574 -0.763483448652 -1943.35850042682 -0.199569591079 -1943.43621297305 -0.077712546236 -1943.47238707598 -0.036174102928 -1943.47837103543 -0.005983959455 -1943.47882891203 -0.000457876597 -1943.47902174437 -0.000192832338 -1943.47902960508 -0.000007860711 -1943.47903473955 -0.000005134471 -1943.47917047020 -0.000135730653 -1943.47916390741 0.000006562790 -1943.47917134254 -0.000007435121 -1943.47917146680 -0.000000124261 -1943.47917153178 -0.000000064982 -1943.47917154579 -0.000000014013 -1943.47917154703 -0.000000001238 -1943.47917154711 -0.000000000083 -1943.47917154713 -0.000000000017 -1943.47917154716 -0.000000000033 -1943.47917155 21 1.937160726999e+03 -7.381487857191e+03 2.106938500210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739550. IVT= 134140 IEndB= 134140 NGot= 939524096 MDV= 760491887 LenX= 760491887 LenY= 760453810 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= 18915 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612030. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.32D-14 1.52D-09 XBig12= 4.00D+02 8.90D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.32D-14 1.52D-09 XBig12= 1.91D+02 2.45D+00. 63 vectors produced by pass 2 Test12= 1.32D-14 1.52D-09 XBig12= 1.25D+00 1.59D-01. 63 vectors produced by pass 3 Test12= 1.32D-14 1.52D-09 XBig12= 2.17D-03 5.17D-03. 59 vectors produced by pass 4 Test12= 1.32D-14 1.52D-09 XBig12= 1.39D-06 8.84D-05. 21 vectors produced by pass 5 Test12= 1.32D-14 1.52D-09 XBig12= 2.81D-10 2.18D-06. 3 vectors produced by pass 6 Test12= 1.32D-14 1.52D-09 XBig12= 1.15D-13 6.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 335 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.418 4.601 144.773 -11.337 -0.146 85.781 393.572 12.798 323.312 -28.373 4.869 150.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1126.900S 2017-06-14T19:38:11.000+02:00 -100.74108 -100.73768 -88.15546 -18.87123 -18.82443 -18.77935 -14.07439 -10.06027 -10.01213 -10.00651 -10.00144 -9.98455 -9.96073 -9.95711 -9.94234 -9.92698 -9.21977 -9.21637 -7.75657 -7.04611 -7.04278 -7.03132 -7.03125 -7.02788 -7.02781 -5.77897 -5.77408 -5.76725 -1.06412 -1.03122 -0.94951 -0.86641 -0.83602 -0.82169 -0.78350 -0.77239 -0.71559 -0.68865 -0.66656 -0.62582 -0.58788 -0.54266 -0.53061 -0.51718 -0.49609 -0.46781 -0.44678 -0.43122 -0.42328 -0.41173 -0.40862 -0.40398 -0.40058 -0.38990 -0.38072 -0.37645 -0.36189 -0.35264 -0.34718 -0.33768 -0.30571 -0.30185 -0.29406 -0.29301 -0.28618 -0.28370 -0.25887 -0.25214 -0.24755 -0.21872 -0.09725 -0.09283 -0.06902 -0.05988 -0.04314 -0.01728 -0.01010 0.00110 0.02668 0.04348 0.05586 0.08627 0.08825 0.11676 0.13724 0.14166 0.14939 0.15920 0.17328 0.18394 0.20672 0.21292 0.22179 0.22838 0.23962 0.25638 0.26593 0.27392 0.27834 0.28136 0.29384 0.31206 0.31998 0.33041 0.33727 0.34708 0.34983 0.36356 0.37052 0.38309 0.39839 0.40696 0.42633 0.44255 0.45142 0.45937 0.46746 0.47412 0.48170 0.49702 0.50396 0.51049 0.53831 0.54789 0.55144 0.56912 0.58163 0.59657 0.61253 0.62364 0.63892 0.65292 0.66636 0.68761 0.69397 0.70430 0.72457 0.75088 0.76667 0.78777 0.79542 0.81580 0.81831 0.84329 0.86097 0.86685 0.87510 0.90289 0.93598 0.98169 0.99751 1.01838 1.04069 1.05867 1.06470 1.08348 1.12066 1.14043 1.16277 1.19680 1.26975 1.28737 1.38658 1.57802 1.67321 1.73247 5.05762 5.07937 5.19460 5.84648 5.85845 5.86329 5.87074 5.87312 5.90288 7.39290 8.79239 8.87216 22.24484 22.41728 22.47302 22.50876 22.58330 22.61146 22.62620 22.69456 22.71828 31.46093 41.43517 41.46881 41.53638 191.65758 217.69066 217.79126 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 Cl Cl S O O O N C C C C C C C C C H H H H H 0.041520 0.029598 0.417224 -0.200793 -0.417965 -0.249185 -0.042431 0.083456 -0.071333 0.698365 0.303962 -0.139207 -0.780376 -0.751320 0.119536 -0.493822 0.288350 0.247936 0.264179 0.264300 0.388008 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 Cl Cl S O O O N C C C C C C C C C 0.041520 0.029598 0.417224 -0.200793 -0.029956 -0.249185 -0.042431 0.083456 -0.071333 0.698365 0.303962 0.149143 -0.780376 0.025094 0.119536 -0.493822 0.00000 4.29963830e-01 3.40437706e-01 6.14510309e-01 2.14418145e+02 4.60136284e+00 1.44772608e+02 -1.13369081e+01 -1.46203371e-01 8.57809237e+01 -43.8686 -0.0022 -0.0008 0.0012 1.9168 3.4997 9.0918 27.1848 48.3059 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 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