Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.3016,.3228,.7142;1.5748,.2577,1.2683;-.6396,-.2141,1.5815;-.0287,1.6372,.3874;.3173,-.4552,-.5796;.5309,-1.446,-.4955;-.4777,-.2643,-1.2371;.117,2.5613,-1.7105;-3.007,.3583,.719;2.518,-1.361,1.6813;-1.5702,.1547,-2.073;-2.2691,.4228,-1.4421;.9158,-2.9081,-.2081;.1808,-3.3958,.1707;-1.2468,.9925,-2.4612;1.5969,-2.8468,.5022;-3.0859,1.0651,.072;-2.4209,1.6981,.3597;-.3677,2.5974,-2.5411;-.8819,3.4057,-2.5077;2.6322,-2.316,1.784;2.3325,-2.5061,2.6755; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 674.0007116129 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.073e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.3016,.3228,.7142;1.5748,.2577,1.2683;-.6396,-.2141,1.5815;-.0287,1.6372,.3874;.3173,-.4552,-.5796;.5309,-1.446,-.4955;-.4777,-.2643,-1.2371;.117,2.5613,-1.7105;-3.007,.3583,.719;2.518,-1.361,1.6813;-1.5702,.1547,-2.073;-2.2691,.4228,-1.4421;.9158,-2.9081,-.2081;.1808,-3.3958,.1707;-1.2468,.9925,-2.4612;1.5969,-2.8468,.5022;-3.0859,1.0651,.072;-2.4209,1.6981,.3597;-.3677,2.5974,-2.5411;-.8819,3.4057,-2.5077;2.6322,-2.316,1.784;2.3325,-2.5061,2.6755; -781.68437360 674.00071161 -1455.68508522 -2426.67007416 970.98498894 -1558.69033985 777.00596625 2.00602107 45.999978051282 45.999978051282 91.999956102565 -49.226774693617 -4.182691050875 -53.409465744492 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8409 -681.7669 -681.5863 -531.2848 -530.9552 -530.9509 -530.9290 -530.8707 -530.6426 -192.3703 -35.7652 -34.5327 -34.3790 -31.6625 -31.1240 -30.9943 -30.9445 -30.6620 -30.3569 -17.8271 -17.7227 -16.9755 -16.8818 -16.6138 -16.5803 -16.4244 -15.9914 -15.3527 -15.1645 -13.6566 -13.3960 -13.1545 -12.9955 -12.7424 -12.7179 -12.6679 -12.3793 -12.1860 -11.9318 -11.5984 -11.3177 -10.8116 -10.7208 -10.6667 -10.5075 -10.3296 2.4903 2.8510 3.5019 3.9599 5.0614 5.4710 5.8173 5.9564 7.1010 7.5588 8.0494 8.3046 8.3719 8.8367 9.9975 10.4883 11.3490 13.1107 14.0392 14.9197 21.3221 22.1520 22.3739 22.7281 23.3055 23.5184 24.1853 24.9570 25.2609 25.4080 25.7985 26.1693 26.3726 26.6482 27.0993 27.6423 27.7496 29.0224 29.2866 29.4752 30.0452 30.3314 30.5101 30.8442 30.9763 31.4462 32.0122 32.3313 32.7860 33.1570 33.4542 33.5506 34.1355 34.6469 34.7318 34.8742 35.6705 36.0070 36.4352 36.7839 37.3559 38.3807 38.4614 39.3230 40.4843 40.5038 41.8199 44.9640 45.7502 46.1525 46.7050 47.1780 47.3260 47.6564 47.7507 47.8433 47.9247 48.0305 48.0715 48.1469 48.3384 48.4005 48.4952 48.6432 48.8414 48.9994 49.1561 49.5137 49.7606 51.6080 52.0995 52.7496 52.8372 53.2356 53.6310 55.5414 57.1711 59.9444 64.7372 64.9654 66.1492 66.8970 67.4595 68.1805 68.2197 69.4600 69.9065 72.2742 72.3917 72.8798 73.8109 74.0125 76.2513 79.6595 82.5542 88.4732 88.8690 89.0287 270.2833 687.0801 688.5356 689.0552 692.7462 694.4056 698.3504 890.5823 891.5416 899.6139 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.722356 -0.379367 -0.386446 -0.399449 -0.813410 0.513594 0.511264 0.448570 0.441805 0.466177 -0.886251 0.454792 -0.856393 0.431456 0.461459 0.467417 -0.825881 0.444839 -0.830936 0.429703 -0.844997 0.429698 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2776 9.3794 9.3864 9.3994 8.8134 0.4864 0.4887 0.5514 0.5582 0.5338 8.8863 0.5452 8.8564 0.5685 0.5385 0.5326 8.8259 0.5552 8.8309 0.5703 8.8450 0.5703 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7224 -0.3794 -0.3864 -0.3994 -0.8134 0.5136 0.5113 0.4486 0.4418 0.4662 -0.8863 0.4548 -0.8564 0.4315 0.4615 0.4674 -0.8259 0.4448 -0.8309 0.4297 -0.8450 0.4297 3.6368 1.0381 1.0216 1.0043 1.8137 0.7602 0.7591 0.7954 0.7928 0.7921 1.6963 0.8152 1.7018 0.7952 0.8070 0.8044 1.7174 0.7956 1.6953 0.7964 1.6979 0.7964 3.6368 1.0381 1.0216 1.0043 1.8137 0.7602 0.7591 0.7954 0.7928 0.7921 1.6963 0.8152 1.7018 0.7952 0.8070 0.8044 1.7174 0.7956 1.6953 0.7964 1.6979 0.7964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9237 0.9694 0.9034 0.7338 0.5388 0.4840 0.2140 0.2706 0.7567 0.7791 0.7116 0.6818 0.6832 0.1314 0.7930 0.6497 0.1232 0.1537 0.7666 0.7966 0.7973 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008241194 -781.617252533077 -3.87602 3.16113 -0.71489 -4.20645 4.16612 -0.04034 -7.49287 8.20648 0.71362 1.01091 2.56953 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.3013,.323,.7142;1.5746,.2567,1.2688;-.6398,-.2139,1.5815;-.0286,1.6377,.3877;.3175,-.4544,-.5799;.5318,-1.4451,-.4964;-.4762,-.2628,-1.2395;.1173,2.5593,-1.7114;-3.0065,.3589,.7205;2.5194,-1.3614,1.6804;-1.5712,.1541,-2.0723;-2.2692,.4245,-1.4415;.9159,-2.9069,-.2075;.1824,-3.3982,.1685;-1.2458,.9905,-2.4615;1.5967,-2.8458,.5028;-3.0861,1.065,.0733;-2.4205,1.6981,.3588;-.3688,2.5964,-2.5411;-.882,3.4054,-2.5058;2.631,-2.3165,1.7847;2.3293,-2.5042,2.6756; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 674.0401424234 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.074e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.3013,.323,.7142;1.5746,.2567,1.2688;-.6398,-.2139,1.5815;-.0286,1.6377,.3877;.3175,-.4544,-.5799;.5318,-1.4451,-.4964;-.4762,-.2628,-1.2395;.1173,2.5593,-1.7114;-3.0065,.3589,.7205;2.5194,-1.3614,1.6804;-1.5712,.1541,-2.0723;-2.2692,.4245,-1.4415;.9159,-2.9069,-.2075;.1824,-3.3982,.1685;-1.2458,.9905,-2.4615;1.5967,-2.8458,.5028;-3.0861,1.065,.0733;-2.4205,1.6981,.3588;-.3688,2.5964,-2.5411;-.882,3.4054,-2.5058;2.631,-2.3165,1.7847;2.3293,-2.5042,2.6756; -781.68437265 674.04014242 -1455.72451507 -2426.74961949 971.02510442 -1558.69278060 777.00840795 2.00601791 45.999976212215 45.999976212215 91.999952424430 -49.227168140836 -4.182734049760 -53.409902190596 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-11.9316 -11.5969 -11.3167 -10.8089 -10.7216 -10.6681 -10.5067 -10.3319 2.4907 2.8550 3.5048 3.9655 5.0614 5.4719 5.8187 5.9588 7.1031 7.5604 8.0553 8.3059 8.3736 8.8327 10.0016 10.4843 11.3509 13.1082 14.0381 14.9185 21.3161 22.1548 22.3757 22.7275 23.3068 23.5177 24.1851 24.9558 25.2592 25.4075 25.8021 26.1688 26.3741 26.6477 27.1002 27.6400 27.7496 29.0220 29.2886 29.4718 30.0474 30.3309 30.5112 30.8463 30.9847 31.4460 32.0199 32.3360 32.7884 33.1586 33.4548 33.5515 34.1353 34.6435 34.7381 34.8838 35.6674 36.0076 36.4353 36.7837 37.3575 38.3881 38.4600 39.3155 40.4845 40.5082 41.8247 44.9638 45.7546 46.1494 46.7049 47.1769 47.3228 47.6534 47.7505 47.8460 47.9193 48.0303 48.0722 48.1484 48.3350 48.4007 48.4960 48.6467 48.8401 48.9974 49.1571 49.5106 49.7569 51.6076 52.1008 52.7524 52.8347 53.2343 53.6271 55.5478 57.1655 59.9431 64.7369 64.9722 66.1473 66.8965 67.4587 68.1837 68.2315 69.4591 69.9086 72.2789 72.3953 72.8930 73.8200 74.0291 76.2583 79.6651 82.5510 88.4739 88.8641 89.0252 270.2828 687.0813 688.5342 689.0558 692.7511 694.4059 698.3472 890.5853 891.5356 899.6098 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.722661 -0.379645 -0.386302 -0.399509 -0.813687 0.513782 0.511211 0.448561 0.441923 0.466167 -0.886246 0.454880 -0.856827 0.431606 0.461525 0.467524 -0.825954 0.444807 -0.831051 0.429780 -0.845010 0.429803 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2773 9.3796 9.3863 9.3995 8.8137 0.4862 0.4888 0.5514 0.5581 0.5338 8.8862 0.5451 8.8568 0.5684 0.5385 0.5325 8.8260 0.5552 8.8311 0.5702 8.8450 0.5702 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7227 -0.3796 -0.3863 -0.3995 -0.8137 0.5138 0.5112 0.4486 0.4419 0.4662 -0.8862 0.4549 -0.8568 0.4316 0.4615 0.4675 -0.8260 0.4448 -0.8311 0.4298 -0.8450 0.4298 3.6364 1.0377 1.0218 1.0042 1.8134 0.7600 0.7591 0.7954 0.7928 0.7921 1.6964 0.8152 1.7012 0.7951 0.8069 0.8043 1.7174 0.7956 1.6952 0.7963 1.6980 0.7963 3.6364 1.0377 1.0218 1.0042 1.8134 0.7600 0.7591 0.7954 0.7928 0.7921 1.6964 0.8152 1.7012 0.7951 0.8069 0.8043 1.7174 0.7956 1.6952 0.7963 1.6980 0.7963 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9234 0.9696 0.9033 0.7336 0.5388 0.4837 0.2137 0.2708 0.7567 0.7790 0.7117 0.6816 0.6832 0.1315 0.7929 0.6495 0.1231 0.1538 0.7666 0.7966 0.7972 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008242163 -781.617251279047 -3.86956 3.15992 -0.70964 -4.20562 4.16623 -0.03938 -7.49980 8.20623 0.70643 1.00209 2.54711 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.3016,.3234,.7142;1.5752,.2566,1.2683;-.6389,-.2132,1.5822;-.0284,1.638,.3875;.3168,-.4541,-.58;.5313,-1.4447,-.4962;-.4785,-.2633,-1.2383;.118,2.5578,-1.7116;-3.0058,.3595,.7209;2.5203,-1.3615,1.6799;-1.5712,.1542,-2.0729;-2.2696,.4226,-1.4417;.9173,-2.9059,-.2077;.1843,-3.4008,.1644;-1.2473,.9915,-2.4614;1.5964,-2.8448,.5041;-3.0851,1.0652,.0733;-2.4199,1.6988,.3586;-.3684,2.5958,-2.541;-.882,3.4044,-2.5042;2.6307,-2.3166,1.7857;2.3257,-2.5027,2.6756; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 674.0684947234 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.074e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.3016,.3234,.7142;1.5752,.2566,1.2683;-.6389,-.2132,1.5822;-.0284,1.638,.3875;.3168,-.4541,-.58;.5313,-1.4447,-.4962;-.4785,-.2633,-1.2383;.118,2.5578,-1.7116;-3.0058,.3595,.7209;2.5203,-1.3615,1.6799;-1.5712,.1542,-2.0729;-2.2696,.4226,-1.4417;.9173,-2.9059,-.2077;.1843,-3.4008,.1644;-1.2473,.9915,-2.4614;1.5964,-2.8448,.5041;-3.0851,1.0652,.0733;-2.4199,1.6988,.3586;-.3684,2.5958,-2.541;-.882,3.4044,-2.5042;2.6307,-2.3166,1.7857;2.3257,-2.5027,2.6756; -781.68438062 674.06849472 -1455.75287535 -2426.80559753 971.05272219 -1558.69312840 777.00874777 2.00601748 45.999975565564 45.999975565564 91.999951131128 -49.227254151508 -4.182759396444 -53.410013547953 0 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8423 -681.7625 -681.5840 -531.2816 -530.9584 -530.9423 -530.9266 -530.8702 -530.6480 -192.3693 -35.7619 -34.5310 -34.3759 -31.6591 -31.1275 -30.9970 -30.9469 -30.6634 -30.3604 -17.8254 -17.7203 -16.9803 -16.8840 -16.6180 -16.5847 -16.4314 -15.9895 -15.3493 -15.1638 -13.6584 -13.3951 -13.1513 -12.9969 -12.7408 -12.7192 -12.6656 -12.3782 -12.1839 -11.9310 -11.5963 -11.3161 -10.8085 -10.7224 -10.6685 -10.5067 -10.3328 2.4908 2.8564 3.5050 3.9666 5.0623 5.4718 5.8191 5.9599 7.1037 7.5609 8.0589 8.3058 8.3742 8.8345 10.0012 10.4878 11.3517 13.1074 14.0370 14.9191 21.3143 22.1515 22.3764 22.7255 23.3080 23.5181 24.1888 24.9540 25.2567 25.4067 25.8036 26.1713 26.3751 26.6492 27.0998 27.6382 27.7515 29.0198 29.2882 29.4756 30.0448 30.3280 30.5118 30.8464 30.9876 31.4460 32.0222 32.3346 32.7905 33.1578 33.4563 33.5503 34.1329 34.6451 34.7378 34.8783 35.6707 36.0066 36.4347 36.7817 37.3641 38.3845 38.4643 39.3251 40.4872 40.5108 41.8255 44.9620 45.7589 46.1437 46.7042 47.1764 47.3236 47.6518 47.7510 47.8469 47.9211 48.0283 48.0705 48.1458 48.3355 48.4015 48.4963 48.6493 48.8394 48.9969 49.1546 49.5123 49.7527 51.6060 52.1009 52.7546 52.8330 53.2313 53.6254 55.5530 57.1680 59.9454 64.7356 64.9738 66.1451 66.9028 67.4625 68.1823 68.2453 69.4581 69.9099 72.2865 72.3918 72.8977 73.8173 74.0364 76.2647 79.6650 82.5543 88.4742 88.8635 89.0231 270.2819 687.0826 688.5332 689.0573 692.7592 694.4099 698.3528 890.5875 891.5343 899.6104 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.722650 -0.379840 -0.386234 -0.399532 -0.813676 0.513806 0.511191 0.448612 0.441916 0.466161 -0.886168 0.454882 -0.856963 0.431594 0.461556 0.467497 -0.826010 0.444830 -0.830963 0.429730 -0.844843 0.429803 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2774 9.3798 9.3862 9.3995 8.8137 0.4862 0.4888 0.5514 0.5581 0.5338 8.8862 0.5451 8.8570 0.5684 0.5384 0.5325 8.8260 0.5552 8.8310 0.5703 8.8448 0.5702 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7226 -0.3798 -0.3862 -0.3995 -0.8137 0.5138 0.5112 0.4486 0.4419 0.4662 -0.8862 0.4549 -0.8570 0.4316 0.4616 0.4675 -0.8260 0.4448 -0.8310 0.4297 -0.8448 0.4298 3.6364 1.0375 1.0218 1.0042 1.8134 0.7599 0.7590 0.7954 0.7928 0.7921 1.6965 0.8151 1.7009 0.7952 0.8069 0.8044 1.7173 0.7956 1.6954 0.7963 1.6983 0.7963 3.6364 1.0375 1.0218 1.0042 1.8134 0.7599 0.7590 0.7954 0.7928 0.7921 1.6965 0.8151 1.7009 0.7952 0.8069 0.8044 1.7173 0.7956 1.6954 0.7963 1.6983 0.7963 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9231 0.9697 0.9032 0.7338 0.5388 0.4835 0.2137 0.2710 0.7566 0.7790 0.7117 0.6817 0.6830 0.1314 0.7929 0.6493 0.1233 0.1541 0.7666 0.7966 0.7972 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008243017 -781.617253409230 -3.87756 3.16154 -0.71602 -4.21037 4.16831 -0.04206 -7.50033 8.20539 0.70506 1.00576 2.55645 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.3016,.3234,.7142;1.5752,.2566,1.2683;-.6389,-.2132,1.5822;-.0284,1.638,.3875;.3168,-.4541,-.58;.5313,-1.4447,-.4962;-.4785,-.2633,-1.2383;.118,2.5578,-1.7116;-3.0058,.3595,.7209;2.5203,-1.3615,1.6799;-1.5712,.1542,-2.0729;-2.2696,.4226,-1.4417;.9173,-2.9059,-.2077;.1843,-3.4008,.1644;-1.2473,.9915,-2.4614;1.5964,-2.8448,.5041;-3.0851,1.0652,.0733;-2.4199,1.6988,.3586;-.3684,2.5958,-2.541;-.882,3.4044,-2.5042;2.6307,-2.3166,1.7857;2.3257,-2.5027,2.6756; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 674.0684947234 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.074e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.3016,.3234,.7142;1.5752,.2566,1.2683;-.6389,-.2132,1.5822;-.0284,1.638,.3875;.3168,-.4541,-.58;.5313,-1.4447,-.4962;-.4785,-.2633,-1.2383;.118,2.5578,-1.7116;-3.0058,.3595,.7209;2.5203,-1.3615,1.6799;-1.5712,.1542,-2.0729;-2.2696,.4226,-1.4417;.9173,-2.9059,-.2077;.1843,-3.4008,.1644;-1.2473,.9915,-2.4614;1.5964,-2.8448,.5041;-3.0851,1.0652,.0733;-2.4199,1.6988,.3586;-.3684,2.5958,-2.541;-.882,3.4044,-2.5042;2.6307,-2.3166,1.7857;2.3257,-2.5027,2.6756; -781.68437954 674.06849472 -1455.75287426 -2426.80554767 971.05267342 -1558.69306339 777.00868385 2.00601756 45.999975566221 45.999975566221 91.999951132442 -49.227252274929 -4.182759415917 -53.410011690846 0 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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