Gaussian 16 GINC-SGE69 SINDYJUL Title Card Required ES64L-G16RevC.01 6-Dec-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 126 (5D, 7F) 6-311G(d) 30 30 C1[X(C6H6)] C1[X(C6H6)] RM062X 6-311G(d) FOpt #p m062x 6-311g(d) opt freq 72.0642 0 1 AuxInfo=1/0/N:1,2,3,7,4,6/CRV:1.3,2.3,3.2/rA:12C3C3C2CHCCHHHHH/rB:s1;s1;s2;s2;s3s4;s4s6;s4;s7;s7;s6;s1;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Reac_Iso_177_Nw/Opt_Reac_Iso_177_Nw.log chk=Opt_Reac_Iso_177 nproc=32 mem=100gb #p m062x 6-311g(d) opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 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 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 4 4 4 6 6 7 7 2 3 12 4 5 6 6 7 8 7 11 9 10 1.3705 1.4346 1.0814 1.4635 1.0849 1.4792 1.5108 1.5387 1.0819 1.5166 1.0805 1.0811 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 2 2 2 6 7 3 3 3 4 7 4 4 6 6 9 1 1 1 2 2 2 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 3 12 12 4 5 5 6 6 7 8 8 8 4 7 11 11 11 9 10 9 10 10 111.4637 123.8612 123.8539 111.3121 125.5397 122.8156 104.4487 102.7332 112.3317 121.8999 126.8668 117.7052 109.0046 110.635 121.8565 123.0164 115.815 117.259 117.8055 118.3886 117.4625 115.2682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 12 12 2 12 1 1 1 5 5 5 1 1 1 2 2 8 8 2 2 8 8 3 3 11 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 5 4 5 6 6 6 7 8 6 7 8 4 7 11 3 11 3 11 9 10 9 10 9 10 9 10 7.729 -165.7729 177.6845 4.1825 -10.4314 179.6123 -1.481 -63.6163 148.4195 172.2283 110.093 -37.8712 9.2551 74.6356 -143.9352 -4.9812 147.8335 -152.8282 -0.0135 -16.3796 -160.9252 133.0462 -11.4994 5.5943 151.4587 -138.371 7.4934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 132 A 126 A 222 132 208.7345998131 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 9.51D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. local minimum Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01264 0.01558 0.01913 0.02237 0.02527 0.02606 0.02814 0.03015 0.05490 0.08869 0.10612 0.11229 0.15052 0.15831 0.16646 0.19190 0.20544 0.22783 0.26528 0.29755 0.31606 0.35307 0.35583 0.35761 0.35812 0.35845 0.35919 0.36508 0.40103 0.46368 -1.40189443e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.57693 2.74043 2.04790 2.77711 2.05365 2.80079 2.84145 2.89068 2.04622 2.86862 2.04529 2.04715 2.04961 1.95830 2.16044 2.15214 1.93842 2.19621 2.14280 1.80386 1.79389 1.93676 2.13970 2.20003 2.06504 1.91740 1.91185 2.13052 2.14690 2.01459 2.04499 2.06116 2.06285 2.04568 2.01543 0.09930 -2.92920 3.07763 0.04913 -0.14891 -3.12814 -0.00345 -1.09483 2.60531 3.02911 1.93774 -0.64531 0.14327 1.27866 -2.57035 -0.09000 2.61882 -2.67377 0.03505 -0.26443 -2.80023 2.34526 -0.19054 0.07069 2.61049 -2.41514 0.12467 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00011 -0.00015 -0.00007 -0.00001 -0.00011 -0.00030 0.00010 0.00017 -0.00002 0.00043 -0.00006 -0.00010 -0.00009 -0.00006 0.00018 -0.00008 -0.00008 0.00006 0.00000 0.00020 0.00005 0.00029 -0.00014 0.00007 -0.00021 -0.00009 0.00036 0.00003 0.00005 -0.00033 0.00005 0.00002 0.00000 0.00005 -0.00005 -0.00018 -0.00005 0.00006 0.00019 0.00023 -0.00004 0.00002 -0.00014 0.00002 -0.00010 -0.00025 -0.00010 -0.00021 -0.00019 -0.00022 0.00014 0.00014 0.00022 0.00023 -0.00001 -0.00004 -0.00015 -0.00018 0.00033 0.00031 0.00021 0.00020 -0.00008 0.00007 0.00007 0.00004 0.00010 0.00007 -0.00004 -0.00031 0.00003 -0.00021 0.00005 0.00009 0.00008 0.00001 -0.00015 0.00010 0.00011 -0.00008 -0.00007 -0.00014 -0.00015 -0.00024 0.00008 -0.00004 0.00028 0.00015 -0.00023 0.00017 -0.00022 0.00003 0.00002 -0.00006 -0.00005 -0.00018 0.00014 0.00001 0.00041 -0.00027 0.00013 -0.00009 0.00021 0.00009 0.00016 -0.00012 -0.00030 -0.00023 -0.00051 0.00016 0.00005 -0.00001 -0.00016 0.00012 0.00001 0.00029 -0.00001 -0.00021 0.00020 0.00000 -0.00019 -0.00031 -0.00021 -0.00032 0.00003 -0.00007 -0.00001 0.00003 -0.00001 -0.00023 0.00006 -0.00014 0.00001 0.00022 0.00000 -0.00001 -0.00001 -0.00005 0.00002 0.00002 0.00003 -0.00002 -0.00007 0.00007 -0.00010 0.00005 -0.00007 0.00003 0.00007 0.00006 0.00013 0.00020 -0.00016 -0.00030 0.00007 -0.00004 -0.00005 -0.00013 0.00009 -0.00017 0.00036 -0.00021 0.00032 0.00014 0.00018 0.00011 0.00002 -0.00010 -0.00040 -0.00048 -0.00061 -0.00006 -0.00014 -0.00023 -0.00002 0.00026 0.00024 0.00052 -0.00002 -0.00025 0.00005 -0.00018 0.00013 0.00000 0.00001 -0.00012 2.57696 2.74036 2.04789 2.77714 2.05364 2.80056 2.84152 2.89053 2.04623 2.86884 2.04529 2.04714 2.04960 1.95826 2.16047 2.15216 1.93845 2.19619 2.14273 1.80393 1.79379 1.93681 2.13963 2.20006 2.06511 1.91746 1.91198 2.13072 2.14673 2.01429 2.04506 2.06112 2.06279 2.04555 2.01551 0.09913 -2.92884 3.07742 0.04945 -0.14877 -3.12797 -0.00334 -1.09480 2.60521 3.02871 1.93725 -0.64592 0.14321 1.27852 -2.57058 -0.09002 2.61908 -2.67353 0.03557 -0.26445 -2.80048 2.34531 -0.19072 0.07082 2.61049 -2.41513 0.12455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000015 0.000409 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.014834e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 4 4 4 6 6 7 7 2 3 12 4 5 6 6 7 8 7 11 9 10 1.3637 1.4502 1.0837 1.4696 1.0867 1.4821 1.5036 1.5297 1.0828 1.518 1.0823 1.0833 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 1 1 4 1 2 2 2 6 7 3 3 3 4 7 4 4 6 6 9 1 1 1 2 2 2 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 3 12 12 4 5 5 6 6 7 8 8 8 4 7 11 11 11 9 10 9 10 10 112.2026 123.7842 123.3088 111.0633 125.8336 122.7731 103.3534 102.7823 110.9684 122.5958 126.0525 118.318 109.8587 109.541 122.0699 123.0082 115.4277 117.1694 118.0956 118.1924 117.2088 115.4754 -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 3 3 12 12 2 12 1 1 1 5 5 5 1 1 1 2 2 8 8 2 2 8 8 3 3 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 6 6 6 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 7 7 7 7 7 7 7 4 5 4 5 6 6 6 7 8 6 7 8 4 7 11 3 11 3 11 9 10 9 10 9 10 9 5.6896 -167.8307 176.3351 2.8148 -8.5321 -179.2294 -0.1978 -62.729 149.2732 173.5554 111.0242 -36.9736 8.2086 73.2616 -147.2702 -5.1568 150.0472 -153.1956 2.0085 -15.1508 -160.4416 134.3734 -10.9174 4.05 149.5699 -138.3771 -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 72.0642 AuxInfo=1/0/N:1,2,3,7,4,6/CRV:1.3,2.3,3.2/rA:12C3C3C2CHCCHHHHH/rB:s1;s1;s2;s2;s3s4;s4s6;s4;s7;s7;s6;s1;/rC:;;;;;;;;;;;; 0.000000 1.370527 0.000000 1.434639 2.318503 0.000000 2.340532 1.463483 2.434345 0.000000 2.187189 1.084870 3.350811 2.244901 0.000000 2.303298 2.323575 1.479191 1.510808 3.369106 0.000000 2.919625 2.494104 2.463590 1.538677 3.270692 1.516607 0.000000 3.299992 2.232899 3.440542 1.081941 2.689559 2.326913 2.255237 0.000000 2.882973 2.639591 2.590830 2.249462 3.271844 2.242312 1.081099 3.087643 0.000000 3.983222 3.458426 3.408016 2.257172 4.145974 2.233311 1.082935 2.554076 1.827844 0.000000 3.260264 3.303764 2.245571 2.286693 4.330129 1.080498 2.212411 2.748964 3.080468 2.489780 0.000000 1.081424 2.167821 2.226259 3.374444 2.604533 3.349729 3.908504 4.290458 3.680379 4.987788 4.270211 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,3,7,4,6/CRV:1.3,2.3,3.2/rA:12C3C3C2CHCCHHHHH/rB:s1;s1;s2;s2;s3s4;s4s6;s4;s7;s7;s6;s1;/rC:;;;;;;;;;;;; 7.2151046 4.8304481 3.5310215 -10.58371 -10.57805 -10.56456 -10.55482 -10.54088 -10.53696 -1.01957 -0.87621 -0.79056 -0.71264 -0.64006 -0.62829 -0.58725 -0.53014 -0.49500 -0.45663 -0.42145 -0.40432 -0.38314 -0.32643 -0.25122 -0.05480 0.06598 0.09412 0.10294 0.12311 0.12719 0.14233 0.15551 0.16859 0.22463 0.23780 0.25261 0.28271 0.31847 0.36270 0.40542 0.41945 0.42975 0.45737 0.46672 0.47584 0.49121 0.50917 0.51925 0.52843 0.54306 0.56652 0.57708 0.60049 0.62019 0.62250 0.63807 0.65160 0.66397 0.67884 0.70283 0.71184 0.76175 0.78927 0.81940 0.85239 0.89659 0.96544 0.99845 1.05693 1.17079 1.23016 1.28898 1.35187 1.39360 1.42114 1.51749 1.54719 1.57090 1.60153 1.62009 1.63069 1.65023 1.68878 1.71820 1.79879 1.82750 1.86134 1.87367 1.89009 1.94970 1.98632 2.03886 2.08915 2.11349 2.15957 2.19062 2.23872 2.26596 2.32772 2.38016 2.40677 2.48500 2.60767 2.70566 2.73302 2.76557 2.83712 2.86512 3.03651 3.03881 3.09820 3.13737 3.23939 3.25215 3.28016 3.33959 3.52922 3.57850 3.65631 3.78962 3.88975 4.08908 4.56833 23.39306 23.72232 23.84801 23.88663 23.92342 24.15195 1-A. 1.4445 3.2498 -0.2664 3.5663 -32.3122 -40.7681 -35.9465 -2.8962 -0.8985 1.3521 4.0301 -4.4258 0.3957 -2.8962 -0.8985 1.3521 4.1062 23.2807 0.7576 3.5962 3.1034 0.9247 3.9088 0.8764 -4.9561 -1.0210 -270.0546 -230.9225 -88.9105 -3.0057 -5.6082 -19.4988 6.0504 -0.0049 1.8794 -85.0149 -64.9441 -48.4439 1.8530 -3.3456 -1.4664 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,3,7,4,6/CRV:1.3,2.3,3.2/rA:12C3C3C2CHCCHHHHH/rB:s1;s1;s2;s2;s3s4;s4s6;s4;s7;s7;s6;s1;/rC:;;;;;;;;;;;; 0.000000 1.363651 0.000000 1.450175 2.336044 0.000000 2.336596 1.469581 2.443698 0.000000 2.185339 1.086742 3.373908 2.251598 0.000000 2.300537 2.323438 1.482113 1.503633 3.370856 0.000000 2.877386 2.471535 2.450731 1.529680 3.255619 1.518008 0.000000 3.303671 2.246471 3.446836 1.082814 2.703893 2.312968 2.254737 0.000000 2.810406 2.600482 2.565216 2.242057 3.245109 2.243146 1.083306 3.092549 0.000000 3.947035 3.443722 3.391630 2.253658 4.136441 2.233011 1.084605 2.560574 1.833214 0.000000 3.275592 3.313664 2.252001 2.281541 4.338388 1.082321 2.210579 2.730869 3.079774 2.481630 0.000000 1.083702 2.162743 2.236842 3.373357 2.602920 3.348456 3.859432 4.300504 3.590620 4.942420 4.289833 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,3,7,4,6/CRV:1.3,2.3,3.2/rA:12C3C3C2CHCCHHHHH/rB:s1;s1;s2;s2;s3s4;s4s6;s4;s7;s7;s6;s1;/rC:;;;;;;;;;;;; 7.1296979 4.8843912 3.5631945 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 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. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 9.42D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 5.68290503e-01 1.27857925e+00 -1.04793464e-01 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 1 6 6 1 1 1 1 1 0.001241339 0.007158086 -0.000952881 -0.002551099 -0.003755166 0.001510495 0.001490735 -0.007605197 0.001427477 0.004518333 -0.002352112 0.001237545 -0.000467120 0.001493646 0.000044671 0.000699479 0.005441194 0.000254466 -0.004931790 0.000115953 -0.003764360 0.000685683 0.000153106 -0.000885876 -0.001344403 -0.000108818 0.001513556 0.001043489 0.000130559 -0.000473392 0.000955327 -0.000554224 -0.000871652 -0.001339973 -0.000117028 0.000959951 0.007605197 0.002628389 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 1 1 -232.020209184888 -232.020210149271 -0.000000964382 -232.020210204639 -0.000000055368 -232.020210222784 -0.000000018145 -232.020210226811 -0.000000004027 -232.020210227692 -0.000000000881 -232.020210227990 -0.000000000298 -232.020210228094 -0.000000000104 -232.020210228117 -0.000000000023 -232.020210228122 -0.000000000005 -232.020210228 10 2.311341546133e+02 -9.554153626093e+02 2.833691765182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13389719947 LenY= 13389702082 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. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT617.900S Wed Dec 6 18:45:53 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H C C H H H H H -0.298959 -0.103331 -0.017238 -0.317534 0.235911 -0.321054 -0.418636 0.243731 0.260861 0.255310 0.259159 0.221780 0.00000 -10.58263 -10.57881 -10.56543 -10.55452 -10.54346 -10.53715 -1.02170 -0.87543 -0.78946 -0.71230 -0.63895 -0.62908 -0.58810 -0.52932 -0.49437 -0.45571 -0.41981 -0.40531 -0.38225 -0.32761 -0.25361 -0.05407 0.06693 0.09329 0.10270 0.12133 0.12747 0.14220 0.15577 0.16963 0.22628 0.23548 0.25090 0.28083 0.31857 0.36107 0.40417 0.41725 0.42855 0.45438 0.46763 0.47742 0.49123 0.51037 0.52106 0.52840 0.54540 0.56839 0.57716 0.59795 0.61876 0.62310 0.63681 0.65098 0.66715 0.67821 0.70171 0.71246 0.76083 0.78736 0.82286 0.85088 0.90067 0.96840 0.99909 1.05078 1.17035 1.22463 1.29255 1.36063 1.38526 1.42063 1.51455 1.54712 1.57183 1.60027 1.61849 1.62997 1.65542 1.69419 1.71660 1.79779 1.82771 1.86298 1.87500 1.89194 1.94519 1.98402 2.03816 2.08860 2.11217 2.15529 2.18651 2.23522 2.26457 2.33037 2.37790 2.40440 2.48250 2.61056 2.70368 2.73373 2.76236 2.83866 2.86160 3.03521 3.03855 3.09524 3.13913 3.22790 3.25042 3.28310 3.34736 3.53855 3.57555 3.64537 3.79067 3.88904 4.09076 4.55930 23.39416 23.72711 23.84366 23.88115 23.90993 24.16426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H C C H H H H H -0.308213 -0.097798 -0.011751 -0.315130 0.235208 -0.321223 -0.421174 0.244497 0.261894 0.254932 0.257667 0.221090 0.00000 5.74429912e-01 1.29481571e+00 -7.61302542e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4601 3.2911 -0.1935 3.6056 -32.3725 -40.9261 -35.9183 -2.8680 -0.9599 1.1193 4.0331 -4.5204 0.4873 -2.8680 -0.9599 1.1193 4.3353 23.9146 0.9035 3.6751 3.1258 1.0060 3.7921 0.8814 -4.6768 -0.8787 -266.7138 -233.5482 -90.3549 -3.1877 -5.7646 -19.7678 5.0913 -0.2475 1.4624 -84.1531 -64.2328 -48.9079 1.6250 -3.4836 -1.2005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -232.0202102 7.457E-9 3.767E-5 2.9621843,-3.3521588,0.3899745,-2.1412768,-0.7558104,0.8480999 C01 [X(C6H6)] 0.5782211 1.2929904 -0.0784179 0.000004871 -0.000036899 0.000004878 -0.000012263 -0.000032084 -0.000062718 0.000029891 0.000040506 -0.000007567 0.000113004 0.000007341 0.000050447 0.000006059 0.000010567 0.000030421 -0.000116595 -0.000071853 0.000023082 -0.000032818 0.000036446 -0.000016451 -0.000013765 0.000010479 -0.000016363 -0.000013574 -0.000002755 0.000009509 0.000009218 0.000002330 -0.000022390 0.000034519 0.000026921 -0.000000159 -0.000008549 0.000009001 0.000007312 72.0642 AuxInfo=1/0/N:1,2,3,7,4,6/CRV:1.3,2.3,3.2/rA:12C3C3C2CHCCHHHHH/rB:s1;s1;s2;s2;s3s4;s4s6;s4;s7;s7;s6;s1;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE69 SINDYJUL Title Card Required ES64L-G16RevC.01 30 C1[X(C6H6)] RM062X 6-311G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,3,7,4,6/CRV:1.3,2.3,3.2/rA:12C3C3C2CHCCHHHHH/rB:s1;s1;s2;s2;s3s4;s4s6;s4;s7;s7;s6;s1;/rC:;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Reac_Iso_177_Nw.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 4 4 4 6 6 7 7 2 3 12 4 5 6 6 7 8 7 11 9 10 1.3637 1.4502 1.0837 1.4696 1.0867 1.4821 1.5036 1.5297 1.0828 1.518 1.0823 1.0833 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 1 1 4 1 2 2 2 6 7 3 3 3 4 7 4 4 6 6 9 1 1 1 2 2 2 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 3 12 12 4 5 5 6 6 7 8 8 8 4 7 11 11 11 9 10 9 10 10 112.2026 123.7842 123.3088 111.0633 125.8336 122.7731 103.3534 102.7823 110.9684 122.5958 126.0525 118.318 109.8587 109.541 122.0699 123.0082 115.4277 117.1694 118.0956 118.1924 117.2088 115.4754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 3 3 12 12 2 12 1 1 1 5 5 5 1 1 1 2 2 8 8 2 2 8 8 3 3 11 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 5 4 5 6 6 6 7 8 6 7 8 4 7 11 3 11 3 11 9 10 9 10 9 10 9 10 5.6896 -167.8307 176.3351 2.8148 -8.5321 -179.2294 -0.1978 -62.729 149.2732 173.5554 111.0242 -36.9736 8.2086 73.2616 -147.2702 -5.1568 150.0472 -153.1956 2.0085 -15.1508 -160.4416 134.3734 -10.9174 4.05 149.5699 -138.3771 7.1429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00988 0.01303 0.01689 0.02417 0.02542 0.02658 0.03009 0.03324 0.03619 0.06039 0.06342 0.06544 0.10157 0.10841 0.13851 0.15551 0.17234 0.19835 0.23732 0.25336 0.26110 0.30237 0.35399 0.36268 0.36328 0.36548 0.36631 0.36766 0.37414 0.48088 Angle between quadratic step and forces= 56.68 degrees. 1 2 0.00026090 0.00000009 0.00000011 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.57693 2.74043 2.04790 2.77711 2.05365 2.80079 2.84145 2.89068 2.04622 2.86862 2.04529 2.04715 2.04961 1.95830 2.16044 2.15214 1.93842 2.19621 2.14280 1.80386 1.79389 1.93676 2.13970 2.20003 2.06504 1.91740 1.91185 2.13052 2.14690 2.01459 2.04499 2.06116 2.06285 2.04568 2.01543 0.09930 -2.92920 3.07763 0.04913 -0.14891 -3.12814 -0.00345 -1.09483 2.60531 3.02911 1.93774 -0.64531 0.14327 1.27866 -2.57035 -0.09000 2.61882 -2.67377 0.03505 -0.26443 -2.80023 2.34526 -0.19054 0.07069 2.61049 -2.41514 0.12467 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00012 0.00005 -0.00031 0.00014 -0.00042 0.00003 0.00024 0.00002 0.00003 0.00003 -0.00007 -0.00009 0.00013 0.00009 -0.00008 -0.00011 0.00004 -0.00022 -0.00010 -0.00016 0.00005 0.00042 0.00015 0.00011 0.00045 -0.00036 -0.00055 0.00016 -0.00014 -0.00003 -0.00029 0.00014 -0.00003 0.00085 -0.00024 0.00064 0.00002 0.00025 0.00002 -0.00007 -0.00048 -0.00083 -0.00092 -0.00133 0.00001 -0.00020 -0.00043 -0.00001 0.00067 0.00061 0.00129 -0.00008 -0.00040 0.00011 -0.00021 0.00018 -0.00006 -0.00004 -0.00027 0.00001 -0.00005 0.00003 0.00012 0.00005 -0.00031 0.00014 -0.00042 0.00003 0.00024 0.00002 0.00003 0.00003 -0.00007 -0.00009 0.00013 0.00009 -0.00008 -0.00011 0.00004 -0.00022 -0.00010 -0.00016 0.00005 0.00042 0.00015 0.00011 0.00045 -0.00036 -0.00055 0.00016 -0.00014 -0.00003 -0.00029 0.00014 -0.00003 0.00085 -0.00024 0.00064 0.00002 0.00025 0.00002 -0.00007 -0.00048 -0.00083 -0.00092 -0.00133 0.00001 -0.00020 -0.00043 -0.00001 0.00067 0.00061 0.00129 -0.00008 -0.00040 0.00011 -0.00021 0.00018 -0.00006 -0.00004 -0.00027 2.57693 2.74038 2.04793 2.77722 2.05370 2.80048 2.84159 2.89025 2.04625 2.86886 2.04531 2.04718 2.04963 1.95824 2.16035 2.15227 1.93852 2.19613 2.14269 1.80390 1.79367 1.93666 2.13954 2.20008 2.06546 1.91754 1.91196 2.13098 2.14653 2.01404 2.04515 2.06102 2.06282 2.04539 2.01557 0.09927 -2.92835 3.07739 0.04977 -0.14889 -3.12789 -0.00343 -1.09490 2.60482 3.02828 1.93682 -0.64664 0.14328 1.27845 -2.57078 -0.09002 2.61949 -2.67316 0.03634 -0.26451 -2.80064 2.34537 -0.19076 0.07086 2.61043 -2.41517 0.12439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000015 0.001183 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.802680e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 4 4 4 6 6 7 7 2 3 12 4 5 6 6 7 8 7 11 9 10 1.3637 1.4502 1.0837 1.4696 1.0867 1.4821 1.5036 1.5297 1.0828 1.518 1.0823 1.0833 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 1 1 4 1 2 2 2 6 7 3 3 3 4 7 4 4 6 6 9 1 1 1 2 2 2 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 3 12 12 4 5 5 6 6 7 8 8 8 4 7 11 11 11 9 10 9 10 10 112.2026 123.7842 123.3088 111.0633 125.8336 122.7731 103.3534 102.7823 110.9684 122.5958 126.0525 118.318 109.8587 109.541 122.0699 123.0082 115.4277 117.1694 118.0956 118.1924 117.2088 115.4754 -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 3 3 12 12 2 12 1 1 1 5 5 5 1 1 1 2 2 8 8 2 2 8 8 3 3 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 6 6 6 2 2 2 2 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 7 7 7 7 7 7 7 4 5 4 5 6 6 6 7 8 6 7 8 4 7 11 3 11 3 11 9 10 9 10 9 10 9 5.6896 -167.8307 176.3351 2.8148 -8.5321 -179.2294 -0.1978 -62.729 149.2732 173.5554 111.0242 -36.9736 8.2086 73.2616 -147.2702 -5.1568 150.0472 -153.1956 2.0085 -15.1508 -160.4416 134.3734 -10.9174 4.05 149.5699 -138.3771 -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 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 132 A 126 A 126 222 132 21 21 208.8918212497 12 12 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.363651 0.000000 1.450175 2.336044 0.000000 2.336596 1.469581 2.443698 0.000000 2.185339 1.086742 3.373908 2.251598 0.000000 2.300537 2.323438 1.482113 1.503633 3.370856 0.000000 2.877386 2.471535 2.450731 1.529680 3.255619 1.518008 0.000000 3.303671 2.246471 3.446836 1.082814 2.703893 2.312968 2.254737 0.000000 2.810406 2.600482 2.565216 2.242057 3.245109 2.243146 1.083306 3.092549 0.000000 3.947035 3.443722 3.391630 2.253658 4.136441 2.233011 1.084605 2.560574 1.833214 0.000000 3.275592 3.313664 2.252001 2.281541 4.338388 1.082321 2.210579 2.730869 3.079774 2.481630 0.000000 1.083702 2.162743 2.236842 3.373357 2.602920 3.348456 3.859432 4.300504 3.590620 4.942420 4.289833 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1,2,3,7,4,6/CRV:1.3,2.3,3.2/rA:12C3C3C2CHCCHHHHH/rB:s1;s1;s2;s2;s3s4;s4s6;s4;s7;s7;s6;s1;/rC:;;;;;;;;;;;; 7.1296979 4.8843912 3.5631945 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. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 9.42D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -232.020210228123 -232.020210228 1 2.311341547259e+02 -9.554153638861e+02 2.833691776824e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13389719947 LenY= 13389702082 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3535 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=62649350. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.65D-15 2.56D-09 XBig12= 5.09D+01 3.65D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.65D-15 2.56D-09 XBig12= 6.58D+00 7.26D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 1.38D-01 6.70D-02. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 1.17D-03 5.80D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 5.93D-06 3.40D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 2.11D-08 1.93D-05. 22 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 7.86D-11 9.92D-07. 3 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 2.20D-13 5.77D-08. 1 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 6.82D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.61D-15 Solved reduced A of dimension 242 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.821 2.505 65.702 -0.735 0.690 44.168 83.193 5.842 92.672 0.062 0.484 57.921 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT594.700S Wed Dec 6 18:46:13 2023 -10.58263 -10.57881 -10.56543 -10.55452 -10.54346 -10.53715 -1.02170 -0.87543 -0.78946 -0.71230 -0.63895 -0.62908 -0.58810 -0.52932 -0.49437 -0.45571 -0.41981 -0.40531 -0.38225 -0.32761 -0.25361 -0.05407 0.06693 0.09329 0.10270 0.12133 0.12747 0.14220 0.15577 0.16963 0.22628 0.23548 0.25090 0.28083 0.31857 0.36107 0.40417 0.41725 0.42855 0.45438 0.46763 0.47742 0.49123 0.51037 0.52106 0.52840 0.54540 0.56839 0.57716 0.59795 0.61876 0.62310 0.63681 0.65098 0.66715 0.67821 0.70171 0.71246 0.76083 0.78736 0.82286 0.85088 0.90067 0.96840 0.99909 1.05078 1.17035 1.22463 1.29255 1.36063 1.38526 1.42063 1.51455 1.54712 1.57183 1.60027 1.61849 1.62997 1.65542 1.69419 1.71660 1.79779 1.82771 1.86298 1.87500 1.89194 1.94519 1.98402 2.03816 2.08860 2.11217 2.15529 2.18651 2.23522 2.26457 2.33037 2.37790 2.40440 2.48250 2.61056 2.70368 2.73373 2.76236 2.83866 2.86160 3.03521 3.03855 3.09524 3.13913 3.22790 3.25042 3.28310 3.34736 3.53855 3.57555 3.64537 3.79067 3.88904 4.09076 4.55930 23.39416 23.72711 23.84366 23.88115 23.90993 24.16426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H C C H H H H H -0.308213 -0.097798 -0.011751 -0.315130 0.235208 -0.321223 -0.421174 0.244497 0.261894 0.254932 0.257668 0.221090 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 7 C C C C C C -0.087123 0.137409 -0.011751 -0.070632 -0.063556 0.095653 0.00000 5.74429348e-01 1.29481557e+00 -7.61304391e-02 6.78207008e+01 2.50536356e+00 6.57020102e+01 -7.34985183e-01 6.89972306e-01 4.41679586e+01 -11.2126 -0.0005 0.0002 0.0005 6.1489 18.3502 278.3501 363.5652 483.6441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 278.3492 363.5650 483.6432 757.7758 784.5587 814.2052 829.4753 843.7161 865.0137 938.5393 984.1487 997.6352 1037.1525 1053.9493 1077.5747 1097.9224 1124.3064 1151.7113 1184.8552 1307.2645 1334.0313 1408.9326 1505.1823 1540.6634 3159.8194 3198.4080 3221.1690 3228.7314 3232.2407 3257.4674 3.0941 3.4803 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