Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5788,2.689,-3.6205;-1.5053,3.6353,-3.4718;-2.3527,2.5616,-4.1761;1.0745,1.1111,.3068;-1.8814,-1.4166,-.5357;2.5579,-2.1629,2.5043;-.6613,-1.68,2.3388;-.8912,-1.867,1.385;.2183,1.6334,.3014;-.3327,1.4071,1.1481;-1.1525,-2.3054,2.8788;-.3164,1.3802,-.5777;-1.1889,-1.9852,-.1899;-.441,-1.8901,-.8046;2.3129,.0639,.1937;2.2928,-.5268,1.0071;2.0458,-1.3759,2.3081;1.1018,-1.5981,2.4381;-1.1214,.973,2.3056;-1.0318,.0093,2.4789;-1.0121,1.4406,3.1368;.9285,-1.2057,-1.8696;1.6139,-.8584,-1.2709;1.367,-1.7448,-2.532;-.9447,.9052,-1.7444;-1.204,1.5741,-2.422;-.3446,.2665,-2.1613;3.178,.4832,.167; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 607.8863559147 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 2.323e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.077 sec Total time needed 0.139 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5788,2.689,-3.6205;-1.5053,3.6353,-3.4718;-2.3527,2.5616,-4.1761;1.0745,1.1111,.3068;-1.8814,-1.4166,-.5357;2.5579,-2.1629,2.5043;-.6613,-1.68,2.3388;-.8912,-1.867,1.385;.2183,1.6334,.3014;-.3327,1.4071,1.1481;-1.1525,-2.3054,2.8788;-.3164,1.3802,-.5777;-1.1889,-1.9852,-.1899;-.441,-1.8901,-.8046;2.3129,.0639,.1937;2.2928,-.5268,1.0071;2.0458,-1.3759,2.3081;1.1018,-1.5981,2.4381;-1.1214,.973,2.3056;-1.0318,.0093,2.4789;-1.0121,1.4406,3.1368;.9285,-1.2057,-1.8696;1.6139,-.8584,-1.2709;1.367,-1.7448,-2.532;-.9447,.9052,-1.7444;-1.204,1.5741,-2.422;-.3446,.2665,-2.1613;3.178,.4832,.167; -686.93390645 607.88635591 -1294.82026236 -2145.40757845 850.58731608 -1369.65386649 682.71996004 2.00617229 45.000030114678 45.000030114678 90.000060229356 -45.144111954125 -4.026953777563 -49.171065731688 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 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 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64.9610 65.5303 65.7861 65.9325 66.5616 68.8424 68.9647 69.1469 69.8170 69.9436 70.3648 72.5961 73.1449 73.4811 74.6215 76.3956 683.3427 684.4363 685.2609 687.5741 689.4000 691.3603 691.7717 692.0517 694.5527 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.828726 0.453901 0.454570 0.488814 0.445905 0.447056 -0.891977 0.483163 -0.892638 0.503964 0.454951 0.505071 -0.867957 0.460944 -0.895024 0.486198 -0.875128 0.468254 -0.871830 0.474150 0.456280 -0.873002 0.464027 0.454276 -0.910706 0.486432 0.461221 0.457809 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8287 0.5461 0.5454 0.5112 0.5541 0.5529 8.8920 0.5168 8.8926 0.4960 0.5450 0.4949 8.8680 0.5391 8.8950 0.5138 8.8751 0.5317 8.8718 0.5258 0.5437 8.8730 0.5360 0.5457 8.9107 0.5136 0.5388 0.5422 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8287 0.4539 0.4546 0.4888 0.4459 0.4471 -0.8920 0.4832 -0.8926 0.5040 0.4550 0.5051 -0.8680 0.4609 -0.8950 0.4862 -0.8751 0.4683 -0.8718 0.4742 0.4563 -0.8730 0.4640 0.4543 -0.9107 0.4864 0.4612 0.4578 1.7159 0.7765 0.7759 0.7901 0.7889 0.7840 1.6953 0.7888 1.6863 0.7717 0.7773 0.7654 1.6812 0.8063 1.6962 0.7879 1.6725 0.7999 1.6896 0.7964 0.7764 1.6934 0.7990 0.7784 1.6615 0.7908 0.7987 0.7745 1.7159 0.7765 0.7759 0.7901 0.7889 0.7840 1.6953 0.7888 1.6863 0.7717 0.7773 0.7654 1.6812 0.8063 1.6962 0.7879 1.6725 0.7999 1.6896 0.7964 0.7764 1.6934 0.7990 0.7784 1.6615 0.7908 0.7987 0.7745 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 0.7757 0.7752 0.1539 0.5960 0.1888 0.7766 0.7819 0.6041 0.7745 0.1321 0.1458 0.1811 0.5302 0.4988 0.2384 0.2649 0.6904 0.1139 0.5867 0.1100 0.7717 0.1974 0.6650 0.6465 0.7733 0.6855 0.7759 0.6327 0.7042 0 1 0 2 0 25 3 8 3 14 4 12 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 13 21 14 15 14 22 14 27 15 16 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010240238 -686.867587385652 0.57762 -0.18067 0.39695 -0.44546 0.67837 0.23292 -0.45510 -0.06159 -0.51669 0.69195 1.75879 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5791,2.6883,-3.6212;-1.5032,3.6338,-3.4734;-2.3552,2.5631,-4.1724;1.075,1.1114,.3066;-1.8819,-1.4168,-.5365;2.5584,-2.1628,2.5046;-.6617,-1.6808,2.3375;-.8952,-1.8665,1.3843;.2183,1.6329,.3015;-.3315,1.4069,1.1489;-1.1528,-2.3054,2.8783;-.3168,1.3793,-.5771;-1.1901,-1.9866,-.1904;-.4414,-1.8912,-.8041;2.3134,.0638,.194;2.2937,-.5253,1.0086;2.0464,-1.3757,2.3085;1.1023,-1.5971,2.4402;-1.1214,.9731,2.3055;-1.0315,.0094,2.4793;-1.012,1.4412,3.1367;.9287,-1.207,-1.8698;1.6143,-.857,-1.2728;1.3675,-1.7444,-2.5334;-.9444,.905,-1.7445;-1.2037,1.5742,-2.422;-.3435,.2669,-2.1613;3.1781,.4841,.1669; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 607.8214724361 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 2.322e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.136 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5791,2.6883,-3.6212;-1.5032,3.6338,-3.4734;-2.3552,2.5631,-4.1724;1.075,1.1114,.3066;-1.8819,-1.4168,-.5365;2.5584,-2.1628,2.5046;-.6617,-1.6808,2.3375;-.8952,-1.8665,1.3843;.2183,1.6329,.3015;-.3315,1.4069,1.1489;-1.1528,-2.3054,2.8783;-.3168,1.3793,-.5771;-1.1901,-1.9866,-.1904;-.4414,-1.8912,-.8041;2.3134,.0638,.194;2.2937,-.5253,1.0086;2.0464,-1.3757,2.3085;1.1023,-1.5971,2.4402;-1.1214,.9731,2.3055;-1.0315,.0094,2.4793;-1.012,1.4412,3.1367;.9287,-1.207,-1.8698;1.6143,-.857,-1.2728;1.3675,-1.7444,-2.5334;-.9444,.905,-1.7445;-1.2037,1.5742,-2.422;-.3435,.2669,-2.1613;3.1781,.4841,.1669; -686.93387810 607.82147244 -1294.75535054 -2145.27702082 850.52167028 -1369.65529796 682.72141985 2.00617010 45.000031269231 45.000031269231 90.000062538463 -45.144302932807 -4.026937350536 -49.171240283343 0 1 2 3 4 5 6 7 8 9 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64.3907 64.9508 65.5214 65.7706 65.9359 66.5697 68.8419 68.9985 69.1425 69.7993 69.9284 70.3548 72.5932 73.1579 73.4993 74.6142 76.4045 683.3446 684.4374 685.2634 687.5701 689.3880 691.3578 691.7696 692.0506 694.5505 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.828605 0.453814 0.454543 0.488757 0.445832 0.447130 -0.892044 0.483185 -0.892620 0.503924 0.454829 0.505088 -0.867810 0.461044 -0.895021 0.486312 -0.875179 0.468308 -0.871734 0.474067 0.456288 -0.872940 0.463991 0.454292 -0.910715 0.486425 0.461126 0.457714 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8286 0.5462 0.5455 0.5112 0.5542 0.5529 8.8920 0.5168 8.8926 0.4961 0.5452 0.4949 8.8678 0.5390 8.8950 0.5137 8.8752 0.5317 8.8717 0.5259 0.5437 8.8729 0.5360 0.5457 8.9107 0.5136 0.5389 0.5423 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 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AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5791,2.6883,-3.6212;-1.5032,3.6338,-3.4734;-2.3552,2.5631,-4.1724;1.075,1.1114,.3066;-1.8819,-1.4168,-.5365;2.5584,-2.1628,2.5046;-.6617,-1.6808,2.3375;-.8952,-1.8665,1.3843;.2183,1.6329,.3015;-.3315,1.4069,1.1489;-1.1528,-2.3054,2.8783;-.3168,1.3793,-.5771;-1.1901,-1.9866,-.1904;-.4414,-1.8912,-.8041;2.3134,.0638,.194;2.2937,-.5253,1.0086;2.0464,-1.3757,2.3085;1.1023,-1.5971,2.4402;-1.1214,.9731,2.3055;-1.0315,.0094,2.4793;-1.012,1.4412,3.1367;.9287,-1.207,-1.8698;1.6143,-.857,-1.2728;1.3675,-1.7444,-2.5334;-.9444,.905,-1.7445;-1.2037,1.5742,-2.422;-.3435,.2669,-2.1613;3.1781,.4841,.1669; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 607.8214724361 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 2.322e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.053 sec 1 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 5 143.9946 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